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

• ChemBase编号: 655792
• 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)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H19N3O4/c1-2-17-18(22-12-27-17)20(25)23-6-7-26-19-15(11-23)8-14(9-16(19)24)13-4-3-5-21-10-13/h3-5,8-10,12,24H,2,6-7,11H2,1H3
• InChIKey: VYBCAMYAOHEJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-ethyl-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): 1.7829235
• LogD (pH = 7.4): 1.8388088
• Log P: 1.8423282
• 摩尔折射率: 99.0079 cm^3
• 极化性: 38.47566 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.37
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3