N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 507746
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S1(=O)(=O)CC(NC(=O)c2oc(cc2)CN2CCCC2)C=C1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O4S/c17-14(15-11-5-8-21(18,19)10-11)13-4-3-12(20-13)9-16-6-1-2-7-16/h3-5,8,11H,1-2,6-7,9-10H2,(H,15,17)
• InChIKey: LXDJZFMSZJTNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.99845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5715744
• LogD (pH = 7.4): -0.5805743
• Log P: -0.52874744
• 摩尔折射率: 78.8463 cm^3
• 极化性: 30.681377 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.18
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4