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

• ChemBase编号: 697227
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: N1(C(=O)c2cnc(nc2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H18ClN3O3/c1-13-23-10-17(11-24-13)21(27)25-5-6-28-20-16(12-25)7-15(9-19(20)26)14-3-2-4-18(22)8-14/h2-4,7-11,26H,5-6,12H2,1H3
• InChIKey: FPGGYIQYUDJPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1014426
• LogD (pH = 7.4): 3.0990143
• Log P: 3.1014922
• 摩尔折射率: 107.2472 cm^3
• 极化性: 41.615154 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.34
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2