N-ethyl-5-[1-(2-methoxy-5-methylbenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 836467
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1C(c2sc(C(=O)NCC)cc2)CCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C20H24N2O3S/c1-4-21-19(23)18-10-9-17(26-18)15-6-5-11-22(15)20(24)14-12-13(2)7-8-16(14)25-3/h7-10,12,15H,4-6,11H2,1-3H3,(H,21,23)
• InChIKey: SKBRKYLAKNSEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.293471
• LogD (pH = 7.4): 3.293471
• Log P: 3.293471
• 摩尔折射率: 103.6557 cm^3
• 极化性: 38.881115 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: 3.22
• LOG S: -4.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5