N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide

• ChemBase编号: 740640
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CCC(=O)N(C(c1ncncc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13(15-10-11-19-12-20-15)23(2)17(24)9-8-16-21-18(22-25-16)14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3
• InChIKey: WQDKQLBVZDWORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• 别名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(4-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2271743
• LogD (pH = 7.4): 2.2271962
• Log P: 2.2271965
• 摩尔折射率: 104.2834 cm^3
• 极化性: 35.778828 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.69
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6