N-[(2-chlorophenyl)methyl]-2-oxo-6-(thiomorpholin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 527319
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCSCC1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCSCC1)NCc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O2S/c19-16-4-2-1-3-13(16)11-20-17(23)15-6-5-14(21-18(15)24)12-22-7-9-25-10-8-22/h1-6H,7-12H2,(H,20,23)(H,21,24)
• InChIKey: BYVXDSCKXFDZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-oxo-6-(thiomorpholin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-oxo-6-(thiomorpholin-4-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-2-oxo-6-(4-thiomorpholinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10174698
• LogD (pH = 7.4): 1.4385376
• Log P: 1.5744243
• 摩尔折射率: 104.7056 cm^3
• 极化性: 39.36919 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -4.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5