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

• ChemBase编号: 834488
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(nn(cc1)C)C(=O)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H17ClN4O3/c1-23-5-4-16(22-23)19(26)24-6-7-27-18-13(11-24)8-12(9-17(18)25)15-3-2-14(20)10-21-15/h2-5,8-10,25H,6-7,11H2,1H3
• InChIKey: WDNKAGAGFBCGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1-methyl-1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.595601
• LogD (pH = 7.4): 2.5923128
• Log P: 2.5961082
• 摩尔折射率: 111.961 cm^3
• 极化性: 39.35521 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: -0.15
• LOG S: -3.19
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2