N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 689501
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12C(C(=O)NCCc3nc(sc3)CC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCc1scc(n1)CCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C18H21N3O3S/c1-3-17-20-11(10-25-17)6-7-19-18(23)14-9-16(22)21-15-5-4-12(24-2)8-13(14)15/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: RVIMANKTUFHYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.152015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5222548
• LogD (pH = 7.4): 1.5237573
• Log P: 1.5237767
• 摩尔折射率: 96.6737 cm^3
• 极化性: 36.58047 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6