7-(5-chloropyridin-2-yl)-4-(pyrimidine-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 834428
• 分子式: C19H15ClN4O3
• 平均质量: 382.8004
• 单一同位素质量: 382.08326804
• SMILES: N1(C(=O)c2cncnc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cncnc1
• InChI: InChI=1S/C19H15ClN4O3/c20-15-1-2-16(23-9-15)12-5-13-10-24(3-4-27-18(13)17(25)6-12)19(26)14-7-21-11-22-8-14/h1-2,5-9,11,25H,3-4,10H2
• InChIKey: JHDDNRSODJRQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(pyrimidine-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(pyrimidine-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(pyrimidin-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8583802
• LogD (pH = 7.4): 1.8550919
• Log P: 1.8588874
• 摩尔折射率: 100.0939 cm^3
• 极化性: 38.989723 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2