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

• ChemBase编号: 663058
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)cn(nc1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H17ClN4O3/c1-23-10-14(8-22-23)19(26)24-4-5-27-18-13(11-24)6-12(7-17(18)25)16-3-2-15(20)9-21-16/h2-3,6-10,25H,4-5,11H2,1H3
• InChIKey: YVGVUANFWGQZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2097385
• LogD (pH = 7.4): 2.2064621
• Log P: 2.2102578
• 摩尔折射率: 112.333 cm^3
• 极化性: 39.351162 Å^3
• 极化表面积: 80.48 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: 0.47
• LOG S: -2.41
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2