N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 819181
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: n1(c(nnc1C)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C18H23N5O3S/c1-4-23-11(2)21-22-18(23)27-8-7-19-17(25)14-10-16(24)20-15-6-5-12(26-3)9-13(14)15/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: NSVFWWAVWYKIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.86
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.47710282
• LogD (pH = 7.4): 0.47754943
• Log P: 0.47755522
• 摩尔折射率: 107.3893 cm^3
• 极化性: 39.586163 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.157209
• 质子受体: 5