7-chloro-4-[4-(piperidin-3-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 594058
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H23ClN2O2/c22-19-7-8-20-18(12-19)14-24(10-11-26-20)21(25)16-5-3-15(4-6-16)17-2-1-9-23-13-17/h3-8,12,17,23H,1-2,9-11,13-14H2
• InChIKey: ITSUYIIQLBIMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[4-(piperidin-3-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[4-(piperidin-3-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(4-piperidin-3-ylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.23527165
• LogD (pH = 7.4): 0.94770133
• Log P: 3.4535785
• 摩尔折射率: 104.1854 cm^3
• 极化性: 40.004852 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1