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

• ChemBase编号: 611736
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H18N4O3S/c1-9-12-5-4-11(22-3)8-13(12)23-14(9)15(21)17-6-7-24-16-18-10(2)19-20-16/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: OVSSXVREPCRJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4963076
• LogD (pH = 7.4): 2.4528263
• Log P: 2.4969075
• 摩尔折射率: 94.2664 cm^3
• 极化性: 35.879784 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6