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

• ChemBase编号: 361752
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H32N4O3/c1-34-27-8-3-2-7-25(27)28(33)32-16-17-35-26-10-9-22(18-23(26)20-32)19-30-12-14-31(15-13-30)21-24-6-4-5-11-29-24/h2-11,18H,12-17,19-21H2,1H3
• InChIKey: MIRRCRSMRUTAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxybenzoyl)-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-methoxybenzoyl)-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-methoxybenzoyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.89108133
• LogD (pH = 7.4): 2.5348198
• Log P: 2.8856328
• 摩尔折射率: 137.0261 cm^3
• 极化性: 52.8072 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.33
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5