N,2,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 791583
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H21N3OS/c1-12-5-6-17-15(9-12)16(10-13(2)21-17)19(23)22(4)8-7-18-14(3)20-11-24-18/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: CDJNPWSDRSQVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0038736
• LogD (pH = 7.4): 3.009351
• Log P: 3.009421
• 摩尔折射率: 97.5458 cm^3
• 极化性: 37.95521 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4