3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide

• ChemBase编号: 791332
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCc1c(O)cccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCc1ccccc1O
• InChI: InChI=1S/C18H23N3O3/c1-13-12-14(2)21(18(24)20-13)11-9-17(23)19-10-5-7-15-6-3-4-8-16(15)22/h3-4,6,8,12,22H,5,7,9-11H2,1-2H3,(H,19,23)
• InChIKey: CCNNTLAMNIVQKL-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-[3-(2-hydroxyphenyl)propyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.370037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3212258
• LogD (pH = 7.4): 1.3166838
• Log P: 1.3212847
• 摩尔折射率: 93.7235 cm^3
• 极化性: 35.212303 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.01
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7