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

• ChemBase编号: 568205
• 分子式: C26H28ClN5O3
• 平均质量: 493.98522
• 单一同位素质量: 493.18806746
• SMILES: c1(N2CCN(Cc3cc4CN(Cc5c(cc6c(c5)OCO6)Cl)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H28ClN5O3/c27-22-14-25-24(34-18-35-25)13-20(22)16-31-10-11-33-23-3-2-19(12-21(23)17-31)15-30-6-8-32(9-7-30)26-28-4-1-5-29-26/h1-5,12-14H,6-11,15-18H2
• InChIKey: NHNBWAJRXSBZBA-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-(pyrimidin-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-(pyrimidin-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-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8099666
• LogD (pH = 7.4): 3.7718258
• Log P: 3.9721098
• 摩尔折射率: 135.9808 cm^3
• 极化性: 52.0432 Å^3
• 极化表面积: 63.19 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: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.31
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 5