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

• ChemBase编号: 533067
• 分子式: C29H36N4O
• 平均质量: 456.62234
• 单一同位素质量: 456.28891179
• SMILES: c12c(OCCN(C1)CCCc1ccccc1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCCN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H36N4O/c1-2-7-25(8-3-1)9-6-14-31-19-20-34-29-12-11-26(21-27(29)23-31)22-32-15-17-33(18-16-32)24-28-10-4-5-13-30-28/h1-5,7-8,10-13,21H,6,9,14-20,22-24H2
• InChIKey: CIRFFILXFWFUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12992847
• LogD (pH = 7.4): 3.1207159
• Log P: 4.419938
• 摩尔折射率: 139.5898 cm^3
• 极化性: 54.492157 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.85
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8