7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 793980
• 分子式: C20H17ClN2O3S
• 平均质量: 400.87858
• 单一同位素质量: 400.06484109
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H17ClN2O3S/c1-12-22-17(11-27-12)20(25)23-5-6-26-19-15(10-23)7-14(9-18(19)24)13-3-2-4-16(21)8-13/h2-4,7-9,11,24H,5-6,10H2,1H3
• InChIKey: TYXHSVWKIUJCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7818935
• LogD (pH = 7.4): 3.7794564
• Log P: 3.7819276
• 摩尔折射率: 105.2356 cm^3
• 极化性: 41.196457 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.9
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2