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

• ChemBase编号: 426887
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C27H36N4O2/c32-27(23-6-2-1-3-7-23)31-16-17-33-26-10-9-22(18-24(26)20-31)19-29-12-14-30(15-13-29)21-25-8-4-5-11-28-25/h4-5,8-11,18,23H,1-3,6-7,12-17,19-21H2
• InChIKey: RRFXZXMAMVGJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-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): 1.3080624
• LogD (pH = 7.4): 2.951809
• Log P: 3.3026319
• 摩尔折射率: 131.0946 cm^3
• 极化性: 51.23716 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.18
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5