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

• ChemBase编号: 643806
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(nns1)C)CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2snnc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H18N4OS/c1-10-6-5-7-13-14(8-11(2)18-16(10)13)17(22)21(4)9-15-12(3)19-20-23-15/h5-8H,9H2,1-4H3
• InChIKey: UWLKRGQDYGZGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6468618
• LogD (pH = 7.4): 2.6506562
• Log P: 2.6507049
• 摩尔折射率: 91.77 cm^3
• 极化性: 35.264977 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.46
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3