N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 741869
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: Cc1cc(C(=O)NCCSc2nc3c(o2)cccc3)c(=O)[nH]c1C
• InChI: InChI=1S/C17H17N3O3S/c1-10-9-12(16(22)19-11(10)2)15(21)18-7-8-24-17-20-13-5-3-4-6-14(13)23-17/h3-6,9H,7-8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ADHGKXNVZLMGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6673931
• LogD (pH = 7.4): 1.6672988
• Log P: 1.6673946
• 摩尔折射率: 94.1291 cm^3
• 极化性: 36.530006 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.36
• LOG S: -3.72
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5