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

• ChemBase编号: 356150
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O4/c1-12-14-5-4-13(25-3)10-15(14)26-17(12)18(23)19-7-6-16-21-20-11-22(16)8-9-24-2/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)
• InChIKey: HVAXPUHDAYQPQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6147126
• LogD (pH = 7.4): 0.614866
• Log P: 0.614868
• 摩尔折射率: 98.0063 cm^3
• 极化性: 37.199745 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8