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

• ChemBase编号: 769703
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCn1c(C)cc(nc1=O)C)CC
• InChI: InChI=1S/C16H23N5O4/c1-5-20(9-14-18-13(10-24-4)19-25-14)15(22)6-7-21-12(3)8-11(2)17-16(21)23/h8H,5-7,9-10H2,1-4H3
• InChIKey: FGWDYCDTMDFWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.20225 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09732238
• LogD (pH = 7.4): 0.09732251
• Log P: 0.09732251
• 摩尔折射率: 93.0528 cm^3

Provided by Chembridge

• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.34