N,2,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyridine-4-carboxamide

• ChemBase编号: 856691
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C19H24N2OS/c1-14-6-8-18(9-7-14)23-11-5-10-21(4)19(22)17-12-15(2)20-16(3)13-17/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: UFXWCPOMJFTBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyridine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyridine-4-carboxamide
• 别名: N,2,6-trimethyl-N-{3-[(4-methylphenyl)thio]propyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1415153
• LogD (pH = 7.4): 3.2148256
• Log P: 3.2158473
• 摩尔折射率: 98.7596 cm^3
• 极化性: 37.56885 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.47
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6