N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 503533
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N3O2S/c1-13-5-3-6-14-19(13)22-18(21-14)10-11-23(2)20(24)17-9-8-16(26-17)15-7-4-12-25-15/h3,5-6,8-9,15H,4,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: WIRQCNFXSQNWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1108792
• LogD (pH = 7.4): 3.484179
• Log P: 3.492232
• 摩尔折射率: 102.9728 cm^3
• 极化性: 40.351334 Å^3
• 极化表面积: 58.22 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: 2.76
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5