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

• ChemBase编号: 339483
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H21N3O4/c1-26-17-5-4-13-8-15(3-2-14(13)9-17)18-12-23(6-7-27-18)11-16-10-19(24)22-20(25)21-16/h2-5,8-10,18H,6-7,11-12H2,1H3,(H2,21,22,24,25)
• InChIKey: MFYBWFISKXAFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.688708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6720311
• LogD (pH = 7.4): 1.3803658
• Log P: 1.4061635
• 摩尔折射率: 101.3296 cm^3
• 极化性: 39.84894 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: 2.53
• LOG S: -4.04
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 4