5-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 604842
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-24-14-7-3-2-5-12(14)13-6-4-8-20(13)15(21)9-11-10-18-17(23)19-16(11)22/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H2,18,19,22,23)
• InChIKey: FNRPVECJWSMSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33733347
• LogD (pH = 7.4): 0.33508113
• Log P: 0.3373623
• 摩尔折射率: 86.4954 cm^3
• 极化性: 33.23694 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4