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

• ChemBase编号: 681351
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-22-14-17(19(25)16-8-4-5-9-18(16)22)20(26)21-12-15(24)13-23-10-6-2-3-7-11-23/h4-5,8-9,14-15,24H,2-3,6-7,10-13H2,1H3,(H,21,26)
• InChIKey: XNPDYSBZXPSGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-(3-azepan-1-yl-2-hydroxypropyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4572871
• LogD (pH = 7.4): 0.28074178
• Log P: 1.4730833
• 摩尔折射率: 102.7713 cm^3
• 极化性: 38.954063 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5