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

• ChemBase编号: 554326
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)c1c(ncnc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H18ClN3O3/c1-13-18(10-23-12-24-13)21(27)25-5-6-28-20-16(11-25)7-15(9-19(20)26)14-3-2-4-17(22)8-14/h2-4,7-10,12,26H,5-6,11H2,1H3
• InChIKey: KJBCMQSSGCZMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(4-methylpyrimidine-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(4-methylpyrimidine-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(4-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): 2.8220263
• LogD (pH = 7.4): 2.819608
• Log P: 2.8220797
• 摩尔折射率: 107.2143 cm^3
• 极化性: 41.61434 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: 1.64
• LOG S: -3.49
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2