N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 410115
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C17H24N2O3S/c1-16(2,21)8-7-13-5-6-14(22-13)15(20)18-11-17(19(3)4)9-10-23-12-17/h5-6,21H,9-12H2,1-4H3,(H,18,20)
• InChIKey: ICEVZYXNJSYHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.465132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.971582
• LogD (pH = 7.4): -0.24966773
• Log P: 1.0106621
• 摩尔折射率: 91.4567 cm^3
• 极化性: 35.52471 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6