5-{1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 550241
• 分子式: C21H21FN2O2S
• 平均质量: 384.4670432
• 单一同位素质量: 384.13077714
• SMILES: s1c(C2N(Cc3c(F)cccc3)CCC2)ccc1C(=O)NCc1cocc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccccc1F)NCc1ccoc1
• InChI: InChI=1S/C21H21FN2O2S/c22-17-5-2-1-4-16(17)13-24-10-3-6-18(24)19-7-8-20(27-19)21(25)23-12-15-9-11-26-14-15/h1-2,4-5,7-9,11,14,18H,3,6,10,12-13H2,(H,23,25)
• InChIKey: RNIWONAUBOKIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3821573
• LogD (pH = 7.4): 3.9536061
• Log P: 4.231738
• 摩尔折射率: 104.416 cm^3
• 极化性: 39.4019 Å^3
• 极化表面积: 45.48 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: 4.21
• LOG S: -5.6
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6