5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 773600
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H23N3O4/c1-13-18(20(25)23-21(26)22-13)11-24-7-8-28-19(12-24)16-4-3-15-10-17(27-2)6-5-14(15)9-16/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H2,22,23,25,26)
• InChIKey: PUGYMRWPGJOYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.942031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22745033
• LogD (pH = 7.4): 1.3140455
• Log P: 1.5678529
• 摩尔折射率: 105.9177 cm^3
• 极化性: 41.690266 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 4