N,N-diethyl-5-[1-(5-methoxyfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 614503
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)c2oc(cc2)OC)C(c2sc(C(=O)N(CC)CC)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc(o1)OC)CC
• InChI: InChI=1S/C19H24N2O4S/c1-4-20(5-2)19(23)16-10-9-15(26-16)13-7-6-12-21(13)18(22)14-8-11-17(24-3)25-14/h8-11,13H,4-7,12H2,1-3H3
• InChIKey: UZEQZSTZACLYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[1-(5-methoxyfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-[1-(5-methoxyfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-diethyl-5-[1-(5-methoxy-2-furoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5100713
• LogD (pH = 7.4): 2.5100715
• Log P: 2.5100715
• 摩尔折射率: 99.904 cm^3
• 极化性: 37.73045 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6