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

• ChemBase编号: 462501
• 分子式: C20H19ClN4O3
• 平均质量: 398.84286
• 单一同位素质量: 398.11456817
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCn2ncnc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H19ClN4O3/c21-17-3-1-2-14(9-17)15-8-16-11-24(6-7-28-20(16)18(26)10-15)19(27)4-5-25-13-22-12-23-25/h1-3,8-10,12-13,26H,4-7,11H2
• InChIKey: ZTVHBLPPXZAZCR-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]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.58
• 极化表面积: 80.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.640634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4126992
• LogD (pH = 7.4): 2.410499
• Log P: 2.4129734
• 摩尔折射率: 117.5638 cm^3
• 极化性: 41.47036 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4