N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 529575
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: C(=O)(c1c(nccc1)SC)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cccnc1SC)Cl)CC
• InChI: InChI=1S/C18H20ClN3O2S/c1-4-22(5-2)18(24)12-8-9-14(19)15(11-12)21-16(23)13-7-6-10-20-17(13)25-3/h6-11H,4-5H2,1-3H3,(H,21,23)
• InChIKey: OPKFBAPNTPJSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.93649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6855576
• LogD (pH = 7.4): 3.685663
• Log P: 3.6857858
• 摩尔折射率: 105.6808 cm^3
• 极化性: 39.043385 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6