4-(dimethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 331597
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H19N3O4/c1-12-18(22-13(2)27-12)20(25)23-6-7-26-19-16(11-23)8-15(9-17(19)24)14-4-3-5-21-10-14/h3-5,8-10,24H,6-7,11H2,1-2H3
• InChIKey: FVRWLWMCNSSUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2,5-dimethyl-1,3-oxazol-4-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: 9.601277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3834656
• LogD (pH = 7.4): 1.4393511
• Log P: 1.4428705
• 摩尔折射率: 98.9246 cm^3
• 极化性: 38.40073 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.65
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2