N-(furan-3-ylmethyl)-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 640353
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCc4cocc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nonc1C)NCc1ccoc1
• InChI: InChI=1S/C18H18N4O4S/c1-11-16(21-26-20-11)18(24)22-7-2-3-13(22)14-4-5-15(27-14)17(23)19-9-12-6-8-25-10-12/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,19,23)
• InChIKey: HFDPHAZOWIECHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(3-furylmethyl)-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.814031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5516975
• LogD (pH = 7.4): 1.5516973
• Log P: 1.5516975
• 摩尔折射率: 99.1188 cm^3
• 极化性: 36.266144 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.25
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5