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

• ChemBase编号: 688714
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c12CN(Cc3cc(c(cc3)OC)C)CCOc1ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H36N4O2/c1-23-17-24(6-8-28(23)34-2)20-33-15-16-35-29-9-7-25(18-26(29)21-33)19-31-11-13-32(14-12-31)22-27-5-3-4-10-30-27/h3-10,17-18H,11-16,19-22H2,1-2H3
• InChIKey: RMMRDWUXSGTBBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.34

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3585665
• LogD (pH = 7.4): 3.42365
• Log P: 4.0424585
• 摩尔折射率: 141.7382 cm^3
• 极化性: 55.13389 Å^3
• 极化表面积: 41.07 Å^2