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

• ChemBase编号: 793388
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N3O2S/c1-11-9-13-10-12(3-4-14(13)21-11)15(20)17-6-8-22-16-18-5-7-19(16)2/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,20)
• InChIKey: NEZAJZWWUSVWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1883152
• LogD (pH = 7.4): 2.363069
• Log P: 2.3659556
• 摩尔折射率: 88.3998 cm^3
• 极化性: 34.2174 Å^3
• 极化表面积: 60.06 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: 2.82
• LOG S: -3.91
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5