N-cyclohexyl-3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)formamido]propanamide

• ChemBase编号: 648993
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-23-17-10-6-5-7-14(17)13-16(20(23)26)19(25)21-12-11-18(24)22-15-8-3-2-4-9-15/h5-7,10,13,15H,2-4,8-9,11-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: UXQJFNBRBBXMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(1-methyl-2-oxoquinolin-3-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.003444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3961848
• LogD (pH = 7.4): 1.3961849
• Log P: 1.3961849
• 摩尔折射率: 99.7054 cm^3
• 极化性: 38.101933 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5