3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 739461
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-3-10-21(13-14-6-4-5-7-15(14)25-2)17(23)9-12-20-11-8-16(22)19-18(20)24/h3-8,11H,1,9-10,12-13H2,2H3,(H,19,22,24)
• InChIKey: ZAQNCYKWEKMJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0218188
• LogD (pH = 7.4): 1.019981
• Log P: 1.0218424
• 摩尔折射率: 93.5041 cm^3
• 极化性: 35.542133 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 8