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

• ChemBase编号: 727890
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N5O3S/c1-9-11-5-4-10(22-3)8-12(11)23-13(9)14(21)16-6-7-24-15-17-18-19-20(15)2/h4-5,8H,6-7H2,1-3H3,(H,16,21)
• InChIKey: DZSIIYOGRUVBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7164053
• LogD (pH = 7.4): 1.7164053
• Log P: 1.7164053
• 摩尔折射率: 104.2571 cm^3
• 极化性: 35.047714 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.75
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6