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

• ChemBase编号: 354443
• 分子式: C21H18ClNO3S
• 平均质量: 399.89052
• 单一同位素质量: 399.06959212
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H18ClNO3S/c22-18-3-1-2-15(10-18)16-9-17-12-23(5-6-26-21(17)19(24)11-16)20(25)8-14-4-7-27-13-14/h1-4,7,9-11,13,24H,5-6,8,12H2
• InChIKey: KNXJKNWGMSYOBX-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(3-thienylacetyl)-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): 4.374796
• LogD (pH = 7.4): 4.372356
• Log P: 4.3748274
• 摩尔折射率: 107.1157 cm^3
• 极化性: 42.338245 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3