N-cyclopropyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 786262
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(c2sc(C(=O)NC3CC3)cc2)CCC1)C(=O)CCc1occc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)CCc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c22-18(10-7-14-3-2-12-24-14)21-11-1-4-15(21)16-8-9-17(25-16)19(23)20-13-5-6-13/h2-3,8-9,12-13,15H,1,4-7,10-11H2,(H,20,23)
• InChIKey: OWAIVGAGMKRNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-{1-[3-(2-furyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3755507
• LogD (pH = 7.4): 2.3755507
• Log P: 2.3755507
• 摩尔折射率: 95.8112 cm^3
• 极化性: 36.499542 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.81
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6