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

• ChemBase编号: 413417
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-8-25-18(5-7-23-25)21(27)24-9-10-28-20-17(14-24)11-16(12-19(20)26)15-4-3-6-22-13-15/h3-7,11-13,26H,2,8-10,14H2,1H3
• InChIKey: MSMHEZNOMNQIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9602758
• LogD (pH = 7.4): 2.0161748
• Log P: 2.0196943
• 摩尔折射率: 117.0503 cm^3
• 极化性: 41.132385 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 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: -3.4
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4