4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 334689
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCCOCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCOCCC1)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O5/c1-12-18-20(10-16(22)19-5-2-7-24-8-6-19)17(23)21(12)13-3-4-14-15(9-13)26-11-25-14/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: FSJARUJMCXMKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-5-methyl-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.553196
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12853774
• LogD (pH = 7.4): 0.12853774
• Log P: 0.12853774
• 摩尔折射率: 90.1436 cm^3
• 极化性: 34.835663 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.7
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3