N-cyclopropyl-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 482406
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C19H19N3OS/c1-12-3-6-17-14(9-12)10-16(13(2)21-17)19(23)22(15-4-5-15)11-18-20-7-8-24-18/h3,6-10,15H,4-5,11H2,1-2H3
• InChIKey: KNCJVGFGRNKEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-cyclopropyl-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9802225
• LogD (pH = 7.4): 2.9954832
• Log P: 2.9956813
• 摩尔折射率: 94.843 cm^3
• 极化性: 37.307766 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: 2.77
• LOG S: -4.03
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4