1-({4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 823361
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(cc(c4)OC)OC)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(OC)cc(c1)OC)CC
• InChI: InChI=1S/C29H41N3O4/c1-5-32(6-2)29(33)24-8-7-11-30(20-24)18-22-9-10-28-25(14-22)21-31(12-13-36-28)19-23-15-26(34-3)17-27(16-23)35-4/h9-10,14-17,24H,5-8,11-13,18-21H2,1-4H3
• InChIKey: PVMLHYFYFRESRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[4-(3,5-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6993594
• LogD (pH = 7.4): 2.1170287
• Log P: 3.5190172
• 摩尔折射率: 144.5173 cm^3
• 极化性: 56.052048 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -2.3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5