N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 515847
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(c(sc1CCCNC(=O)c1cc2nc(c(nc2cc1)C)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-11-12(2)22-17-10-15(7-8-16(17)21-11)19(24)20-9-5-6-18-23-13(3)14(4)25-18/h7-8,10H,5-6,9H2,1-4H3,(H,20,24)
• InChIKey: RDTJSOLCDOKHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.813955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.394158
• LogD (pH = 7.4): 2.3954558
• Log P: 2.3954723
• 摩尔折射率: 98.8587 cm^3
• 极化性: 38.823505 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5