2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide

• ChemBase编号: 400635
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-12(19(24)21-2)22-6-7-25-18-15(11-22)8-14(10-17(18)23)13-4-3-5-16(20)9-13/h3-5,8-10,12,23H,6-7,11H2,1-2H3,(H,21,24)
• InChIKey: MDMQXQNPULURDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.642173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2409034
• LogD (pH = 7.4): 2.9691262
• Log P: 2.996632
• 摩尔折射率: 98.3142 cm^3
• 极化性: 39.30458 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3