N-(4-chloro-2-methylphenyl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 377704
• 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)Nc3c(cc(cc3)Cl)C)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-12-10-13(20)5-6-14(12)21-19(24)17-8-7-16(26-17)15-4-3-9-22(15)18(23)11-25-2/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,21,24)
• InChIKey: HBJFXKSJSGOEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-5-[1-(methoxyacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.075712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6876514
• LogD (pH = 7.4): 3.6876428
• Log P: 3.6876516
• 摩尔折射率: 104.59 cm^3
• 极化性: 39.35426 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: 2.38
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5