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

• ChemBase编号: 511276
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: N1(C(c2sc(C(=O)NCc3c(Cl)cccc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-25-12-18(23)22-10-4-7-15(22)16-8-9-17(26-16)19(24)21-11-13-5-2-3-6-14(13)20/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3,(H,21,24)
• InChIKey: FEKQIYKUQKQCQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8811347
• LogD (pH = 7.4): 2.8811347
• Log P: 2.8811347
• 摩尔折射率: 102.603 cm^3
• 极化性: 39.253876 Å^3
• 极化表面积: 58.64 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: 2.54
• LOG S: -4.23
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6