N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide

• ChemBase编号: 826923
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)NC(=O)CC(C)C)OC)ncnn1CC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)CC(C)C)c1ncnn1CC
• InChI: InChI=1S/C19H25N5O3/c1-5-24-19(20-10-21-24)13-8-18(26)22-14-9-16(27-4)15(7-12(13)14)23-17(25)6-11(2)3/h7,9-11,13H,5-6,8H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: GCUBEWVEDHFPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-3-methylbutanamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.476806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6692647
• LogD (pH = 7.4): 1.6693264
• Log P: 1.6693307
• 摩尔折射率: 116.2096 cm^3
• 极化性: 38.399113 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6