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

• ChemBase编号: 625868
• 分子式: C18H16ClN5O3
• 平均质量: 385.80434
• 单一同位素质量: 385.09416708
• SMILES: n1(nncn1)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1nncn1
• InChI: InChI=1S/C18H16ClN5O3/c19-15-3-1-2-12(7-15)13-6-14-9-23(4-5-27-18(14)16(25)8-13)17(26)10-24-21-11-20-22-24/h1-3,6-8,11,25H,4-5,9-10H2
• InChIKey: BMGGSQHBPTXMDR-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-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(2H-tetrazol-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3177075
• LogD (pH = 7.4): 2.3152678
• Log P: 2.3177388
• 摩尔折射率: 111.954 cm^3
• 极化性: 38.783577 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.17
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3