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

• ChemBase编号: 489397
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: N1(C(=O)C(O)CC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H20ClNO4/c1-2-16(22)19(24)21-6-7-25-18-14(11-21)8-13(10-17(18)23)12-4-3-5-15(20)9-12/h3-5,8-10,16,22-23H,2,6-7,11H2,1H3
• InChIKey: VPUBZYZTJLBASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0340528
• LogD (pH = 7.4): 3.0316122
• Log P: 3.034084
• 摩尔折射率: 96.0081 cm^3
• 极化性: 38.40193 Å^3
• 极化表面积: 70.0 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: 2.63
• LOG S: -4.08
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3