N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 653569
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)CC
• InChI: InChI=1S/C17H27N3O2S/c1-5-19(6-2)13-9-10-20(12-13)16(22)17(3,4)18-15(21)14-8-7-11-23-14/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,18,21)
• InChIKey: GVUIFXVEOMZUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[3-(diethylamino)pyrrolidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5839621
• LogD (pH = 7.4): -0.1949922
• Log P: 1.7608289
• 摩尔折射率: 93.9133 cm^3
• 极化性: 35.950047 Å^3
• 极化表面积: 52.65 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: 2.37
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6