4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 735499
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H29ClN4O3/c28-23-15-26-25(34-19-35-26)14-21(23)17-31-11-12-33-24-5-4-20(13-22(24)18-31)16-30-7-9-32(10-8-30)27-3-1-2-6-29-27/h1-6,13-15H,7-12,16-19H2
• InChIKey: SQDXFGXIDJGYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 2.022469
• LogD (pH = 7.4): 4.291233
• Log P: 4.5936193
• 摩尔折射率: 137.5271 cm^3
• 极化性: 52.923668 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: 4.3
• LOG S: -2.92
• 极化表面积: 50.3 Å^2
• 可自由旋转的化学键: 5