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

• ChemBase编号: 426268
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-15-12-23(20(26)21-19(15)25)14-18(24)22-10-11-27-17(13-22)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3,(H,21,25,26)
• InChIKey: SHMPXHNGVPURJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6258531
• LogD (pH = 7.4): 1.624793
• Log P: 1.6258667
• 摩尔折射率: 100.2376 cm^3
• 极化性: 38.68358 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6