N-benzyl-1-{2-[2-(4-methoxyphenoxy)acetamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 457755
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)COc1ccc(cc1)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O4/c1-26(14-17-6-4-3-5-7-17)22(29)20-15-27(25-24-20)13-12-23-21(28)16-31-19-10-8-18(30-2)9-11-19/h3-11,15H,12-14,16H2,1-2H3,(H,23,28)
• InChIKey: YXLDIBJSWYKWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[2-(4-methoxyphenoxy)acetamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[2-(4-methoxyphenoxy)acetamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-{[(4-methoxyphenoxy)acetyl]amino}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.464592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8096409
• LogD (pH = 7.4): 1.809641
• Log P: 1.809641
• 摩尔折射率: 126.2497 cm^3
• 极化性: 43.77419 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.62
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9