2-[6-hydroxy-4-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 569387
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CC(CN(CC(=O)O)CC2)O)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C17H19N3O5/c21-11-8-19(10-16(23)24)5-6-20(9-11)17(25)13-7-15(22)18-14-4-2-1-3-12(13)14/h1-4,7,11,21H,5-6,8-10H2,(H,18,22)(H,23,24)
• InChIKey: BBIKGQYCHOOOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [6-hydroxy-4-(2-oxo-1H-quinoline-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
• 别名: {6-hydroxy-4-[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.186273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2973201
• LogD (pH = 7.4): -3.3562803
• Log P: -3.2967918
• 摩尔折射率: 90.9912 cm^3
• 极化性: 34.09814 Å^3
• 极化表面积: 110.18 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: 3
• Log P: -0.35
• LOG S: -4.8
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 3