N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 684273
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CCNC(=O)c1cnc(nc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-2-15-20-11-14(12-21-15)18(24)19-9-8-17-22-16(23-25-17)10-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3,(H,19,24)
• InChIKey: YWRLZNGYQZXYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.196673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4434474
• LogD (pH = 7.4): 2.443459
• Log P: 2.44346
• 摩尔折射率: 94.5501 cm^3
• 极化性: 34.746975 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.77
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7