N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 513408
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(c3oc(cc3)C)cc2)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H23NO5S/c1-14-3-8-17(25-14)15-4-6-16(7-5-15)18(22)20(10-11-21)19(2)9-12-26(23,24)13-19/h3-8,21H,9-13H2,1-2H3
• InChIKey: VJCHLGZDKVPCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-4-(5-methylfuran-2-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54882973
• LogD (pH = 7.4): 0.54882985
• Log P: 0.54882985
• 摩尔折射率: 99.0881 cm^3
• 极化性: 39.70766 Å^3
• 极化表面积: 87.82 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5