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

• ChemBase编号: 630052
• 分子式: C18H14ClN3O4
• 平均质量: 371.77446
• 单一同位素质量: 371.06728362
• SMILES: N1(C(=O)c2nocc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1nocc1
• InChI: InChI=1S/C18H14ClN3O4/c19-13-1-2-14(20-9-13)11-7-12-10-22(18(24)15-3-5-26-21-15)4-6-25-17(12)16(23)8-11/h1-3,5,7-9,23H,4,6,10H2
• InChIKey: DQCUZBUTVBJSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(isoxazol-3-ylcarbonyl)-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): 2.5322878
• LogD (pH = 7.4): 2.5289981
• Log P: 2.5327935
• 摩尔折射率: 94.4996 cm^3
• 极化性: 36.797977 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: -0.04
• LOG S: -3.19
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2