N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 778424
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(n(nc1)C)CCNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCCc1ncnn1C
• InChI: InChI=1S/C18H20N4O2/c1-13(18(23)19-10-9-17-20-12-21-22(17)2)24-16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-13H,9-10H2,1-2H3,(H,19,23)
• InChIKey: FGLMTHYHUUSFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 14.930625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0444226
• LogD (pH = 7.4): 2.0445237
• Log P: 2.0445251
• 摩尔折射率: 102.9853 cm^3
• 极化性: 36.2009 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6