7-(3-chlorophenyl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 704796
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCC1
• InChI: InChI=1S/C20H20ClNO3/c21-17-6-2-5-14(10-17)15-9-16-12-22(20(24)13-3-1-4-13)7-8-25-19(16)18(23)11-15/h2,5-6,9-11,13,23H,1,3-4,7-8,12H2
• InChIKey: YQIGBJHEPPAPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(cyclobutylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.984379
• LogD (pH = 7.4): 3.981939
• Log P: 3.9844103
• 摩尔折射率: 97.2882 cm^3
• 极化性: 38.890472 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2