3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-ethyl-N-[1-(4-methoxyphenyl)propan-2-yl]propanamide

• ChemBase编号: 773476
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(C(Cc1ccc(cc1)OC)C)CC
• Canonical SMILES: CCN(C(Cc1ccc(cc1)OC)C)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H29N3O3/c1-6-23(17(4)14-18-7-9-19(27-5)10-8-18)20(25)11-12-24-16(3)13-15(2)22-21(24)26/h7-10,13,17H,6,11-12,14H2,1-5H3
• InChIKey: MSVJCGWOHCBEFE-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-[1-(4-methoxyphenyl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-ethyl-N-[1-(4-methoxyphenyl)propan-2-yl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-ethyl-N-[2-(4-methoxyphenyl)-1-methylethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0196683
• LogD (pH = 7.4): 2.019669
• Log P: 2.019669
• 摩尔折射率: 107.6689 cm^3
• 极化性: 40.80115 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8