N-methyl-3-[N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido]butanamide

• ChemBase编号: 790135
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)nc2c1cc(C)cc2C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-11-7-12(2)18-15(8-11)16(9-13(3)21-18)19(24)22(6)14(4)10-17(23)20-5/h7-9,14H,10H2,1-6H3,(H,20,23)
• InChIKey: BZXQKDJBVAOSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido]butanamide
• 别名: N,2,6,8-tetramethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.622459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1303174
• LogD (pH = 7.4): 2.135346
• Log P: 2.1354103
• 摩尔折射率: 95.4467 cm^3
• 极化性: 37.330853 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: 2.36
• LOG S: -3.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4