N-[(2-fluorophenyl)methyl]-5-[1-(3-methoxypropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 718124
• 分子式: C20H23FN2O3S
• 平均质量: 390.4716232
• 单一同位素质量: 390.14134183
• SMILES: N1(C(c2sc(C(=O)NCc3c(F)cccc3)cc2)CCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3S/c1-26-12-10-19(24)23-11-4-7-16(23)17-8-9-18(27-17)20(25)22-13-14-5-2-3-6-15(14)21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3,(H,22,25)
• InChIKey: YHBXVYTXCBZXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-[1-(3-methoxypropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-[1-(3-methoxypropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2-fluorobenzyl)-5-[1-(3-methoxypropanoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.825784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6568048
• LogD (pH = 7.4): 2.6568048
• Log P: 2.6568048
• 摩尔折射率: 102.714 cm^3
• 极化性: 38.89503 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7