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

• ChemBase编号: 817587
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2nc(ncc2)C)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ccnc(n1)C
• InChI: InChI=1S/C19H17ClN4O2/c1-12-21-5-4-18(23-12)24-6-7-26-19-14(11-24)8-13(9-17(19)25)16-3-2-15(20)10-22-16/h2-5,8-10,25H,6-7,11H2,1H3
• InChIKey: KBSNJDCZSASHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0306563
• LogD (pH = 7.4): 3.8007407
• Log P: 3.8347712
• 摩尔折射率: 100.5886 cm^3
• 极化性: 39.032387 Å^3
• 极化表面积: 71.37 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: 1.99
• LOG S: -3.59
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2