3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

• ChemBase编号: 748985
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1Cc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H23N5O3/c1-3-22-7-6-19-18(24)14(22)11-17-20-12(2)21-23(17)13-4-5-15-16(10-13)26-9-8-25-15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: KDBLFIKKJXVMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-4-ethylpiperazin-2-one
• 别名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.511371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3128889
• LogD (pH = 7.4): 0.86456746
• Log P: 0.87900895
• 摩尔折射率: 97.0731 cm^3
• 极化性: 37.50533 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.39
• LOG S: -2.14
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4