N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 735930
• 分子式: C14H15N3OS2
• 平均质量: 305.4184
• 单一同位素质量: 305.06565412
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)ccs2)CCc1scnc1C
• InChI: InChI=1S/C14H15N3OS2/c1-9-12(20-8-15-9)3-5-17(2)14(18)11-7-13-10(16-11)4-6-19-13/h4,6-8,16H,3,5H2,1-2H3
• InChIKey: SPKXZXLMUCWAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.818687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.11194
• LogD (pH = 7.4): 2.1108317
• Log P: 2.112286
• 摩尔折射率: 81.8457 cm^3
• 极化性: 31.676695 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.01
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4