N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 645425
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(sc(cc1)COC)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H23FN2O2S/c1-24-13-14-8-9-18(25-14)19(23)21-12-17(22-10-4-5-11-22)15-6-2-3-7-16(15)20/h2-3,6-9,17H,4-5,10-13H2,1H3,(H,21,23)
• InChIKey: XCCXQBZVPYRKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7360313
• LogD (pH = 7.4): 3.150951
• Log P: 3.3200438
• 摩尔折射率: 98.3335 cm^3
• 极化性: 37.32353 Å^3
• 极化表面积: 41.57 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: 2.14
• LOG S: -3.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7