2-{[3-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 458264
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(NCC(=O)O)ccc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C16H21N5O4/c1-25-8-7-21-11-19-20-14(21)5-6-17-16(24)12-3-2-4-13(9-12)18-10-15(22)23/h2-4,9,11,18H,5-8,10H2,1H3,(H,17,24)(H,22,23)
• InChIKey: ZFBUDBGLWRJNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.5084953
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5821183
• LogD (pH = 7.4): -4.1079426
• Log P: -1.6360441
• 摩尔折射率: 94.0617 cm^3
• 极化性: 33.95448 Å^3
• 极化表面积: 118.37 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: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.72
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 10