3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 737303
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c2n(nc(n2)CCOC)C2CCN(CC2)C)c2c(oc1C)CCCC2=O
• Canonical SMILES: COCCc1nn(c(n1)c1c(C)oc2c1C(=O)CCC2)C1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-13-18(19-15(25)5-4-6-16(19)27-13)20-21-17(9-12-26-3)22-24(20)14-7-10-23(2)11-8-14/h14H,4-12H2,1-3H3
• InChIKey: GCOIXDDCHWDALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.182265
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.242997
• LogD (pH = 7.4): 0.54854524
• Log P: 1.4478083
• 摩尔折射率: 126.4287 cm^3
• 极化性: 39.77382 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.53
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5