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

• ChemBase编号: 605658
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CC2CC2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CC1CC1
• InChI: InChI=1S/C20H20ClNO3/c21-17-3-1-2-14(10-17)15-9-16-12-22(19(24)8-13-4-5-13)6-7-25-20(16)18(23)11-15/h1-3,9-11,13,23H,4-8,12H2
• InChIKey: SXRXYNLZDRPIQJ-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-cyclopropylethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-cyclopropylethanone
• 别名: 7-(3-chlorophenyl)-4-(cyclopropylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.728412
• LogD (pH = 7.4): 3.725972
• Log P: 3.7284431
• 摩尔折射率: 97.2623 cm^3
• 极化性: 38.890472 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.7