N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 361452
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(sc2c(c1)cc(NC(=O)N1C(COCC)CCC1)cc2)C(=O)N(C)C
• Canonical SMILES: CCOCC1CCCN1C(=O)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-25-12-15-6-5-9-22(15)19(24)20-14-7-8-16-13(10-14)11-17(26-16)18(23)21(2)3/h7-8,10-11,15H,4-6,9,12H2,1-3H3,(H,20,24)
• InChIKey: QGXDSSARWPQGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-{2-[(dimethylamino)carbonyl]-1-benzothien-5-yl}-2-(ethoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1781845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4066164
• LogD (pH = 7.4): 2.4066157
• Log P: 2.4066164
• 摩尔折射率: 104.3904 cm^3
• 极化性: 40.0617 Å^3
• 极化表面积: 61.88 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: 1.78
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5