7-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 669887
• 分子式: C20H19ClN2O2S
• 平均质量: 386.89506
• 单一同位素质量: 386.08557654
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc(sc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1csc(n1)C
• InChI: InChI=1S/C20H19ClN2O2S/c1-13-22-18(12-26-13)11-23-5-6-25-20-16(10-23)7-15(9-19(20)24)14-3-2-4-17(21)8-14/h2-4,7-9,12,24H,5-6,10-11H2,1H3
• InChIKey: CEFCQLBYYPXEGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.670739
• LogD (pH = 7.4): 4.108627
• Log P: 4.1209536
• 摩尔折射率: 104.7563 cm^3
• 极化性: 41.696247 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.3
• LOG S: -3.83
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3