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

• ChemBase编号: 315189
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc5c(OCO5)cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H37N3O4/c1-3-31(4-2)28(32)23-6-5-11-29(18-23)16-21-7-9-25-24(14-21)19-30(12-13-33-25)17-22-8-10-26-27(15-22)35-20-34-26/h7-10,14-15,23H,3-6,11-13,16-20H2,1-2H3
• InChIKey: DYSKGEYAPLYSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[4-(1,3-benzodioxol-5-ylmethyl)-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): -0.73715293
• LogD (pH = 7.4): 2.0596414
• Log P: 3.4575932
• 摩尔折射率: 137.3578 cm^3
• 极化性: 53.47816 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -1.8
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5