4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 683504
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4c5OCOc5ccc4)CCOc3cc2)CC1
• Canonical SMILES: c1ccc(nc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C27H30N4O3/c1-2-9-28-26(6-1)31-12-10-29(11-13-31)17-21-7-8-24-23(16-21)19-30(14-15-32-24)18-22-4-3-5-25-27(22)34-20-33-25/h1-9,16H,10-15,17-20H2
• InChIKey: WWYFQWNKARKEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-4-ylmethyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.91188914
• LogD (pH = 7.4): 3.625996
• Log P: 3.9895747
• 摩尔折射率: 132.7223 cm^3
• 极化性: 51.05794 Å^3
• 极化表面积: 50.3 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.19
• 极化表面积: 50.3 Å^2
• 可自由旋转的化学键: 5