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

• ChemBase编号: 759606
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)CC)c(c3)OC)ncnn1CC
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1ncnn1CC
• InChI: InChI=1S/C17H21N5O3/c1-4-15(23)21-13-8-12-10(6-14(13)25-3)11(7-16(24)20-12)17-18-9-19-22(17)5-2/h6,8-9,11H,4-5,7H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: RKUMCASTGXWHCF-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)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.315388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93767685
• LogD (pH = 7.4): 0.9377371
• Log P: 0.93774295
• 摩尔折射率: 107.06 cm^3
• 极化性: 34.73277 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5