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

• ChemBase编号: 459557
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-10-19-11)6-7-21(2)18(23)14-9-17(22)20-15-5-4-12(24-3)8-13(14)15/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,20,22)
• InChIKey: ROSXJUAGAZUROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1575105
• LogD (pH = 7.4): 1.1578342
• Log P: 1.1578383
• 摩尔折射率: 97.5666 cm^3
• 极化性: 36.579 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5