5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}thiophene-2-carboxamide

• ChemBase编号: 513593
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: s1c(C(=O)N)ccc1c1cc(c(NC(=O)NCC)cc1)OC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1ccc(s1)C(=O)N
• InChI: InChI=1S/C15H17N3O3S/c1-3-17-15(20)18-10-5-4-9(8-11(10)21-2)12-6-7-13(22-12)14(16)19/h4-8H,3H2,1-2H3,(H2,16,19)(H2,17,18,20)
• InChIKey: MFJJWARFDARUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}thiophene-2-carboxamide
• IUPAC传统名: 5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}thiophene-2-carboxamide
• 别名: 5-(4-{[(ethylamino)carbonyl]amino}-3-methoxyphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.87947
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7076763
• LogD (pH = 7.4): 1.707663
• Log P: 1.7076765
• 摩尔折射率: 86.5948 cm^3
• 极化性: 33.17016 Å^3
• 极化表面积: 93.45 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: 3
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5