N,N-diethyl-5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 843591
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N1C(c2sc(C(=O)N(CC)CC)cc2)CCC1)c1c(cco1)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1occc1C)CC
• InChI: InChI=1S/C19H24N2O3S/c1-4-20(5-2)18(22)16-9-8-15(25-16)14-7-6-11-21(14)19(23)17-13(3)10-12-24-17/h8-10,12,14H,4-7,11H2,1-3H3
• InChIKey: LUJPRDSLLHLJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-diethyl-5-[1-(3-methyl-2-furoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.091873
• LogD (pH = 7.4): 3.0918732
• Log P: 3.0918732
• 摩尔折射率: 99.2287 cm^3
• 极化性: 36.939262 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5