N-[(4-hydroxyazepan-4-yl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 352463
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H21N3O3/c21-15(19-11-17(23)6-3-8-18-9-7-17)13-10-12-4-1-2-5-14(12)20-16(13)22/h1-2,4-5,10,18,23H,3,6-9,11H2,(H,19,21)(H,20,22)
• InChIKey: ZVUZAQDRWAUJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-oxo-1,2-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.762264
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.2110367
• LogD (pH = 7.4): -2.3620603
• Log P: -0.0040935557
• 摩尔折射率: 89.0553 cm^3
• 极化性: 33.517216 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 4
• Log P: -0.28
• LOG S: -2.57
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3