5-(1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 778204
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H20FN3O3S/c20-12-3-1-4-13(11-12)22-17(24)8-9-18(25)23-10-2-5-14(23)15-6-7-16(27-15)19(21)26/h1,3-4,6-7,11,14H,2,5,8-10H2,(H2,21,26)(H,22,24)
• InChIKey: CRYXQXQZBZLAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{4-[(3-fluorophenyl)amino]-4-oxobutanoyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.904929
• LogD (pH = 7.4): 1.9049292
• Log P: 1.9049292
• 摩尔折射率: 101.2225 cm^3
• 极化性: 37.608505 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.5
• LOG S: -3.32
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6