2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 751430
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N3O2S/c1-11-7-14-8-13(3-4-16(14)22-11)17(21)18-5-6-23-9-15-12(2)19-10-20-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: ZEALOIAOPSSDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0705185
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8175295
• LogD (pH = 7.4): 1.5469141
• Log P: 1.596305
• 摩尔折射率: 93.3894 cm^3
• 极化性: 36.059185 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.9
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6