ethyl 2-{N-methyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}acetate

• ChemBase编号: 347038
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-24-16(22)13-20(2)17(23)15-12-21(19-18-15)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3
• InChIKey: QNEUPEHSEZRLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-1-[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]formamido}acetate
• 别名: ethyl N-methyl-N-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.142461
• LogD (pH = 7.4): 2.142461
• Log P: 2.142461
• 摩尔折射率: 101.3891 cm^3
• 极化性: 34.073757 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.78
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7