6-methoxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 604636
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12C(C(=O)NCCCc3c(ncs3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-10-20-11)4-3-7-19-18(23)14-9-17(22)21-15-6-5-12(24-2)8-13(14)15/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: ZUFAUPJOLCTHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3783947
• LogD (pH = 7.4): 1.3787266
• Log P: 1.3787309
• 摩尔折射率: 97.3145 cm^3
• 极化性: 36.579018 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: 0.97
• LOG S: -2.65
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6