N-methyl-3-[N-methyl-1-(2,5,7-trimethylquinolin-4-yl)formamido]propanamide

• ChemBase编号: 623735
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(CCC(=O)NC)C)c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1cc(C)nc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-8-12(2)17-14(10-13(3)20-15(17)9-11)18(23)21(5)7-6-16(22)19-4/h8-10H,6-7H2,1-5H3,(H,19,22)
• InChIKey: HPLUWOIRNUWNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(2,5,7-trimethylquinolin-4-yl)formamido]propanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(2,5,7-trimethylquinolin-4-yl)formamido]propanamide
• 别名: N,2,5,7-tetramethyl-N-[3-(methylamino)-3-oxopropyl]quinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.812087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6911689
• LogD (pH = 7.4): 1.7184755
• Log P: 1.7188354
• 摩尔折射率: 91.0279 cm^3
• 极化性: 35.485893 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4