3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 648215
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)CCn1nc(cc1C)C)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C29H32N4O4/c1-18-13-24(30-28-23(18)7-6-8-25(28)35-4)21-15-22-17-32(11-12-37-29(22)26(16-21)36-5)27(34)9-10-33-20(3)14-19(2)31-33/h6-8,13-16H,9-12,17H2,1-5H3
• InChIKey: VYXDWPWNGOFIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.867554
• LogD (pH = 7.4): 3.8714788
• Log P: 3.871529
• Molar Refractivity: 152.8621 cm^3
• Polarizability: 56.82903 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.77
• LOG S: -6.5
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4