N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 646769
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C24H27N3O2/c1-17-9-7-8-12-21(17)22(20-10-5-4-6-11-20)16-23(28)25-13-14-27-19(3)15-18(2)26-24(27)29/h4-12,15,22H,13-14,16H2,1-3H3,(H,25,28)
• InChIKey: WCNYSMFWOBYTFQ-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-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.862107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.270433
• LogD (pH = 7.4): 3.2704332
• Log P: 3.2704332
• 摩尔折射率: 116.6724 cm^3
• 极化性: 44.121754 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.39
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7