methyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate

• ChemBase编号: 445605
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C2(CC2)C(=O)OC)nc(nn1c1cc2c(OCCO2)cc1)C(C)C
• Canonical SMILES: COC(=O)C1(CC1)c1nc(nn1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C18H21N3O4/c1-11(2)15-19-16(18(6-7-18)17(22)23-3)21(20-15)12-4-5-13-14(10-12)25-9-8-24-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: WOQNDYTWKXOAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• 别名: methyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.239146
• LogD (pH = 7.4): 3.2391565
• Log P: 3.2391565
• 摩尔折射率: 91.2042 cm^3
• 极化性: 35.542 Å^3
• 极化表面积: 75.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 75.47 Å^2
• 可自由旋转的化学键: 5