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

• ChemBase编号: 404697
• 分子式: C18H14ClN3O4
• 平均质量: 371.77446
• 单一同位素质量: 371.06728362
• SMILES: N1(C(=O)c2ocnc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnco1
• InChI: InChI=1S/C18H14ClN3O4/c19-13-1-2-14(21-7-13)11-5-12-9-22(18(24)16-8-20-10-26-16)3-4-25-17(12)15(23)6-11/h1-2,5-8,10,23H,3-4,9H2
• InChIKey: ZJVWLKAZXBUDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(1,3-oxazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6437845
• LogD (pH = 7.4): 1.6404948
• Log P: 1.6442903
• 摩尔折射率: 94.0165 cm^3
• 极化性: 36.793186 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: 0.0
• LOG S: -3.22
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2