4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 573339
• 分子式: C18H16ClN5O3
• 平均质量: 385.80434
• 单一同位素质量: 385.09416708
• SMILES: c1(nc(n[nH]1)N)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C18H16ClN5O3/c19-13-3-1-2-10(7-13)11-6-12-9-24(4-5-27-15(12)14(25)8-11)17(26)16-21-18(20)23-22-16/h1-3,6-8,25H,4-5,9H2,(H3,20,21,22,23)
• InChIKey: KEVUHXJUKZYMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.457235
• LogD (pH = 7.4): 2.3211207
• Log P: 2.459289
• 摩尔折射率: 102.9436 cm^3
• 极化性: 38.744415 Å^3
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.8143125

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.81
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 2