N-(2-phenylethyl)-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 634483
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(c(cc1)OC)OC)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H27N5O5/c1-31-19-10-9-17(20(32-2)21(19)33-3)22(29)25-13-14-28-15-18(26-27-28)23(30)24-12-11-16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: XIFDTPLVZHYRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-phenylethyl)-1-{2-[(2,3,4-trimethoxybenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723205
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8965541
• LogD (pH = 7.4): 1.8965362
• Log P: 1.8965545
• 摩尔折射率: 133.7428 cm^3
• 极化性: 46.109657 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.63
• LOG S: -5.78
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 8