3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(4-phenylbutyl)propanamide

• ChemBase编号: 715302
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15-14-16(2)22(19(24)21-15)13-11-18(23)20-12-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: YHUKEJKXIHEHMJ-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-(4-phenylbutyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4-phenylbutyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(4-phenylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.960847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.069418
• LogD (pH = 7.4): 2.0694187
• Log P: 2.0694187
• 摩尔折射率: 96.3436 cm^3
• 极化性: 36.36519 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8