N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide

• ChemBase编号: 466789
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-3-16-9-10-20-18(14-16)19(13-15(2)24-20)22(27)23-12-11-21(26)25-17-7-5-4-6-8-17/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: MTMISGBOCWGQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-6-ethyl-2-methyl-4-quinolinecarboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.027107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.220077
• LogD (pH = 7.4): 3.2255075
• Log P: 3.225577
• 摩尔折射率: 106.7052 cm^3
• 极化性: 42.20758 Å^3
• 极化表面积: 71.09 Å^2