N-methyl-5-[1-(2-phenoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 772974
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)COc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)COc1ccccc1
• InChI: InChI=1S/C18H20N2O3S/c1-19-18(22)16-10-9-15(24-16)14-8-5-11-20(14)17(21)12-23-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,19,22)
• InChIKey: OZNCPKSJLUIXAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.243642
• LogD (pH = 7.4): 2.243642
• Log P: 2.243642
• 摩尔折射率: 92.6943 cm^3
• 极化性: 35.49767 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5