3-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 668470
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N3O2S/c1-4-5-14-6-7-16-15(12-14)13(2)17(24-16)18(23)20-9-11-25-19-21-8-10-22(19)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,20,23)
• InChIKey: NABGUPQFQFBRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-propyl-1-benzofuran-2-carboxamide
• 别名: 3-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8247352
• LogD (pH = 7.4): 3.999489
• Log P: 4.0023756
• 摩尔折射率: 102.412 cm^3
• 极化性: 39.67371 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.73
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5