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

• ChemBase编号: 345884
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-10-11(2)25-17(20-10)6-7-19-18(23)14-9-16(22)21-15-5-4-12(24-3)8-13(14)15/h4-5,8,14H,6-7,9H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: DELOWQPVDCIMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4679322
• LogD (pH = 7.4): 1.4690868
• Log P: 1.4691017
• 摩尔折射率: 97.1031 cm^3
• 极化性: 36.501812 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.78
• LOG S: -3.34
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5