N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase编号: 547895
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2sc(cc2)C)Cc2ccncc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CCS(=O)(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C17H20N2O3S2/c1-13-2-3-16(23-13)11-19(10-14-4-7-18-8-5-14)17(20)15-6-9-24(21,22)12-15/h2-5,7-8,15H,6,9-12H2,1H3
• InChIKey: QSJUMHCEOLXAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1086814
• LogD (pH = 7.4): 1.216662
• Log P: 1.2182816
• 摩尔折射率: 94.624 cm^3
• 极化性: 37.01825 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 0.29
• LOG S: -2.12
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5