2,8-dimethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)quinoline-4-carboxamide

• ChemBase编号: 462690
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H21N3OS2/c1-12-5-4-6-15-16(9-13(2)21-18(12)15)19(23)20-8-7-14-10-25-17(22-14)11-24-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: LXJWWIVDQNJMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.266372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2840278
• LogD (pH = 7.4): 3.288343
• Log P: 3.2883983
• 摩尔折射率: 104.5062 cm^3
• 极化性: 41.101555 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6