1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 558814
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H24N4O3/c1-3-16-8-10-17(11-9-16)12-25(2)22(27)19-14-26(24-23-19)13-18-15-28-20-6-4-5-7-21(20)29-18/h4-11,14,18H,3,12-13,15H2,1-2H3
• InChIKey: PUAMUYZLMXPVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(4-ethylbenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7611563
• LogD (pH = 7.4): 3.7611563
• Log P: 3.7611563
• 摩尔折射率: 120.7896 cm^3
• 极化性: 41.655655 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.74
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5