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

• ChemBase编号: 637047
• 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)CCn2cnnc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1cnnc1
• InChI: InChI=1S/C20H19ClN4O3/c21-17-3-1-2-14(9-17)15-8-16-11-25(6-7-28-20(16)18(26)10-15)19(27)4-5-24-12-22-23-13-24/h1-3,8-10,12-13,26H,4-7,11H2
• InChIKey: FWKGRBHARYPPPF-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-(4H-1,2,4-triazol-4-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-4-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8160807
• LogD (pH = 7.4): 1.8139127
• Log P: 1.8163874
• 摩尔折射率: 107.554 cm^3
• 极化性: 41.47905 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 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
• 可自由旋转的化学键: 4