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

• ChemBase编号: 482448
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-14-17(19(25)22-20(26)21-14)12-18(24)23-10-11-27-16(13-23)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,21,22,25,26)
• InChIKey: ZLELGJHUDXUKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[2-(3-phenylpropyl)-4-morpholinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.937774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2505912
• LogD (pH = 7.4): 1.2493641
• Log P: 1.2506069
• 摩尔折射率: 101.3418 cm^3
• 极化性: 38.68358 Å^3
• 极化表面积: 87.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 95.26 Å^2