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

• ChemBase编号: 593525
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cn2ncnc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H17ClN4O3/c20-16-3-1-2-13(7-16)14-6-15-9-23(4-5-27-19(15)17(25)8-14)18(26)10-24-12-21-11-22-24/h1-3,6-8,11-12,25H,4-5,9-10H2
• InChIKey: CQLYBZQZVAUWIN-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(1H-1,2,4-triazol-1-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1757247
• LogD (pH = 7.4): 2.173487
• Log P: 2.1759608
• 摩尔折射率: 112.8644 cm^3
• 极化性: 39.63258 Å^3
• 极化表面积: 80.48 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: 1.6
• LOG S: -3.37
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3