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

• ChemBase编号: 326220
• 分子式: C20H19ClN4O3
• 平均质量: 398.84286
• 单一同位素质量: 398.11456817
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19ClN4O3/c1-24(11-15-13-27-18-8-4-5-9-19(18)28-15)20(26)17-12-25(23-22-17)10-14-6-2-3-7-16(14)21/h2-9,12,15H,10-11,13H2,1H3
• InChIKey: YCSZDERZGAEVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 3.4072108
• LogD (pH = 7.4): 3.407211
• Log P: 3.407211
• 摩尔折射率: 115.9522 cm^3
• 极化性: 39.96178 Å^3
• 极化表面积: 69.48 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: 3.02
• LOG S: -3.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5