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

• ChemBase编号: 699222
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)C
• InChI: InChI=1S/C20H22N4O3/c1-23(2)12-15-6-8-17(27-15)20-21-19(13-3-4-13)22-24(20)14-5-7-16-18(11-14)26-10-9-25-16/h5-8,11,13H,3-4,9-10,12H2,1-2H3
• InChIKey: XTBCVLRBXQGHFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.065018445
• LogD (pH = 7.4): 1.8522091
• Log P: 2.9007826
• 摩尔折射率: 112.4875 cm^3
• 极化性: 39.740803 Å^3
• 极化表面积: 65.55 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: 2.22
• LOG S: -2.76
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5