2,6,8-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 345839
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(nc(cc1C(=O)NCCc1c(ncs1)C)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C19H21N3OS/c1-11-7-12(2)18-15(8-11)16(9-13(3)22-18)19(23)20-6-5-17-14(4)21-10-24-17/h7-10H,5-6H2,1-4H3,(H,20,23)
• InChIKey: RWCOOPSXWFCQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.393158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2932262
• LogD (pH = 7.4): 3.299091
• Log P: 3.2991664
• 摩尔折射率: 97.6903 cm^3
• 极化性: 37.877407 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.03
• LOG S: -4.26
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4