2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase编号: 396427
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C(C)C)c(c3)C)n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1cc(C)c(c2)NC(=O)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-7-24-8-6-21-19(24)15-10-18(25)22-17-11-16(13(4)9-14(15)17)23-20(26)12(2)3/h6,8-9,11-12,15H,5,7,10H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: MZNDTMNWRAZBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC传统名: 2-methyl-N-[6-methyl-2-oxo-4-(1-propylimidazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]propanamide
• 别名: 2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.540629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4167604
• LogD (pH = 7.4): 3.0143905
• Log P: 3.03821
• 摩尔折射率: 104.5105 cm^3
• 极化性: 38.49672 Å^3
• 极化表面积: 76.02 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: 1.23
• LOG S: -2.84
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5