1-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 765140
• 分子式: C20H21ClN4O4
• 平均质量: 416.85814
• 单一同位素质量: 416.12513285
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nnn(c1)Cc1ccccc1Cl)O
• InChI: InChI=1S/C20H21ClN4O4/c1-28-16-6-4-7-17(9-16)29-13-15(26)10-22-20(27)19-12-25(24-23-19)11-14-5-2-3-8-18(14)21/h2-9,12,15,26H,10-11,13H2,1H3,(H,22,27)
• InChIKey: NEAQYBNXBVPVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.686528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6649575
• LogD (pH = 7.4): 2.664938
• Log P: 2.664958
• 摩尔折射率: 119.3168 cm^3
• 极化性: 41.334133 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.64
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 8