4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 366003
• 分子式: C27H28ClN3O2
• 平均质量: 461.98312
• 单一同位素质量: 461.18700483
• SMILES: N1(C(=O)c2ccc(cc2)Cl)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H28ClN3O2/c28-24-9-7-22(8-10-24)27(32)31-16-17-33-26-11-6-21(18-23(26)20-31)19-29-12-14-30(15-13-29)25-4-2-1-3-5-25/h1-11,18H,12-17,19-20H2
• InChIKey: AQLNBVPYQIPCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-chlorobenzoyl)-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7935953
• LogD (pH = 7.4): 4.4913893
• Log P: 4.9501963
• 摩尔折射率: 133.9327 cm^3
• 极化性: 50.825584 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.26
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4