6-methyl-4-[2-(prop-2-en-1-yloxy)phenyl]-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 613426
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=C(NC(=O)NC1c1c(OCC=C)cccc1)C)C(=O)N1CC=CCC1
• Canonical SMILES: C=CCOc1ccccc1C1NC(=O)NC(=C1C(=O)N1CCC=CC1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-13-26-16-10-6-5-9-15(16)18-17(14(2)21-20(25)22-18)19(24)23-11-7-4-8-12-23/h3-7,9-10,18H,1,8,11-13H2,2H3,(H2,21,22,25)
• InChIKey: FYUZNFZVAXQOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(prop-2-en-1-yloxy)phenyl]-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(3,6-dihydro-2H-pyridine-1-carbonyl)-4-methyl-6-[2-(prop-2-en-1-yloxy)phenyl]-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 4-[2-(allyloxy)phenyl]-5-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.690406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3626058
• LogD (pH = 7.4): 1.3626051
• Log P: 1.362607
• 摩尔折射率: 102.2623 cm^3
• 极化性: 38.155003 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5