4-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 564894
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C27H35N3O4/c1-4-33-25(20-8-6-5-7-9-20)22-10-11-24-23(18-22)19-30(16-17-34-24)26(31)21-12-14-29(15-13-21)27(32)28(2)3/h5-11,18,21,25H,4,12-17,19H2,1-3H3
• InChIKey: IHOZQBNGVNUCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 4-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.656492
• LogD (pH = 7.4): 2.6564922
• Log P: 2.6564922
• Molar Refractivity: 132.4322 cm^3
• Polarizability: 50.995136 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -5.16
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3