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

• ChemBase编号: 660158
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-12-7-16(22-21-12)19(25)23-5-6-26-18-15(11-23)8-14(9-17(18)24)13-3-2-4-20-10-13/h2-4,7-10,24H,5-6,11H2,1H3,(H,21,22)
• InChIKey: POTXDVHODHPKEE-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 1.148058
• 摩尔折射率: 97.1532 cm^3
• 极化性: 37.451675 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.403556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0884712
• LogD (pH = 7.4): 1.1430025

Provided by Chembridge

• Log P: -0.3
• LOG S: -2.81
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2