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

• ChemBase编号: 564894
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.656492
• LogD (pH = 7.4): 2.6564922
• Log P: 2.6564922
• 摩尔折射率: 132.4322 cm^3
• 极化性: 50.995136 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.16
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3