2-[6-hydroxy-4-(quinoline-7-carbonyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 679932
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cc3ncccc3cc2)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc2c(c1)nccc2)CC(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-14-9-19(11-16(22)23)6-7-20(10-14)17(24)13-4-3-12-2-1-5-18-15(12)8-13/h1-5,8,14,21H,6-7,9-11H2,(H,22,23)
• InChIKey: QOEJGYSFDVMRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(quinoline-7-carbonyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [6-hydroxy-4-(quinoline-7-carbonyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [6-hydroxy-4-(quinolin-7-ylcarbonyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0573437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5909145
• LogD (pH = 7.4): -2.670187
• Log P: -2.5928993
• 摩尔折射率: 86.9483 cm^3
• 极化性: 34.60456 Å^3
• 极化表面积: 93.97 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: 2
• Log P: -0.41
• LOG S: -4.63
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3