3-methyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(phenoxymethyl)furan-2-carboxamide

• ChemBase编号: 516499
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(cc(o1)COc1ccccc1)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1oc(cc1C)COc1ccccc1)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-10-17(12-26-16-6-4-3-5-7-16)27-19(13)20(25)21-9-8-15-11-18(24)23-14(2)22-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: OWCIYZDEUUMTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(phenoxymethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(phenoxymethyl)furan-2-carboxamide
• 别名: 3-methyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(phenoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.288229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3325796
• LogD (pH = 7.4): 1.3277072
• Log P: 1.3326488
• 摩尔折射率: 101.7351 cm^3
• 极化性: 37.793102 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 7