1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 847279
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc5c(OCCO5)cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C29H39N3O4/c1-3-32(4-2)29(33)24-6-5-11-30(20-24)18-22-7-9-26-25(16-22)21-31(12-13-34-26)19-23-8-10-27-28(17-23)36-15-14-35-27/h7-10,16-17,24H,3-6,11-15,18-21H2,1-2H3
• InChIKey: LUOGLAAMXIHFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-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): -0.88080436
• LogD (pH = 7.4): 1.9437531
• Log P: 3.3474922
• 摩尔折射率: 142.5483 cm^3
• 极化性: 55.32291 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: 4.8
• LOG S: -2.5
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5