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

• ChemBase编号: 474827
• 分子式: C19H18ClN3O2S
• 平均质量: 387.88312
• 单一同位素质量: 387.08082551
• SMILES: c1(nnc(s1)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1nnc(s1)C
• InChI: InChI=1S/C19H18ClN3O2S/c1-12-21-22-18(26-12)11-23-5-6-25-19-15(10-23)7-14(9-17(19)24)13-3-2-4-16(20)8-13/h2-4,7-9,24H,5-6,10-11H2,1H3
• InChIKey: OIHLGOYSGPYYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0136037
• LogD (pH = 7.4): 3.222936
• Log P: 3.2289014
• 摩尔折射率: 104.7283 cm^3
• 极化性: 40.842777 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.68
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3