N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 332073
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cc(C)nc2c1ccc(c2)C)C
• InChI: InChI=1S/C18H19N3OS/c1-11-5-6-15-16(8-12(2)19-17(15)7-11)18(22)21(4)9-14-10-23-13(3)20-14/h5-8,10H,9H2,1-4H3
• InChIKey: CUPYGWZXAUZMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6512382
• LogD (pH = 7.4): 2.6613567
• Log P: 2.6614869
• 摩尔折射率: 92.2233 cm^3
• 极化性: 36.112087 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3