6-methoxy-3-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 610048
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-11-14-5-4-13(23-3)8-16(14)24-17(11)18(22)19-6-7-25-9-15-12(2)20-10-21-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: OETWCIYTZMQOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.109186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89371955
• LogD (pH = 7.4): 1.6231041
• Log P: 1.6724949
• 摩尔折射率: 99.6216 cm^3
• 极化性: 38.587723 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7