N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 479688
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nnn(c2)CC2CCCO2)cccc1OC
• InChI: InChI=1S/C18H24N4O4/c1-24-16-7-3-5-13(17(16)25-2)8-9-19-18(23)15-12-22(21-20-15)11-14-6-4-10-26-14/h3,5,7,12,14H,4,6,8-11H2,1-2H3,(H,19,23)
• InChIKey: DPTABOUUOSGZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5967772
• LogD (pH = 7.4): 1.5967593
• Log P: 1.5967776
• 摩尔折射率: 107.4702 cm^3
• 极化性: 36.56842 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.22
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6