1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 506305
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C1CCN(C(=O)C)CC1)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C29H35N3O5/c1-18-12-25(30-28-24(18)15-23(34-3)16-26(28)35-4)20-13-21-17-32(10-11-37-29(21)27(14-20)36-5)22-6-8-31(9-7-22)19(2)33/h12-16,22H,6-11,17H2,1-5H3
• InChIKey: VWMDWBBWDLGNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-(1-acetyl-4-piperidinyl)-7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1977037
• LogD (pH = 7.4): 2.781237
• Log P: 3.0702848
• Molar Refractivity: 141.9335 cm^3
• Polarizability: 57.581535 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.74
• LOG S: -3.68
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 2