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

• ChemBase编号: 759827
• 分子式: C19H16ClN3O4
• 平均质量: 385.80104
• 单一同位素质量: 385.08293369
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)ncoc1C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H16ClN3O4/c1-11-17(22-10-27-11)19(25)23-4-5-26-18-13(9-23)6-12(7-16(18)24)15-3-2-14(20)8-21-15/h2-3,6-8,10,24H,4-5,9H2,1H3
• InChIKey: UOOSSOMJMNFZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.309195
• LogD (pH = 7.4): 2.3059053
• Log P: 2.3097007
• 摩尔折射率: 98.9167 cm^3
• 极化性: 38.553104 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: 0.46
• LOG S: -2.41
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2