N-[(2-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 445383
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)n(CC(=O)N(Cc2c(OC)cccc2)CC=C)cccn1
• Canonical SMILES: C=CCN(C(=O)Cn1cccnc1=O)Cc1ccccc1OC
• InChI: InChI=1S/C17H19N3O3/c1-3-10-19(12-14-7-4-5-8-15(14)23-2)16(21)13-20-11-6-9-18-17(20)22/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: ZKSCWKOLZXAKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(2-oxopyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methoxybenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.1491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99371403
• LogD (pH = 7.4): 0.9937141
• Log P: 0.9937141
• 摩尔折射率: 87.9142 cm^3
• 极化性: 33.198727 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.22
• LOG S: -2.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7