N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 466514
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-13-12-14(2)24(19(26)21-13)11-10-20-16(25)8-9-17-22-18(23-27-17)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,20,25)
• InChIKey: XTAMUPDPHNFKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.270347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7756412
• LogD (pH = 7.4): 1.7756413
• Log P: 1.7756413
• 摩尔折射率: 112.4402 cm^3
• 极化性: 38.167725 Å^3
• 极化表面积: 100.69 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: 1.0
• LOG S: -2.73
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 7