2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 729851
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CC(=O)Nc2ccccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O5/c24-16-6-8-22(19(27)21-16)9-7-18(26)23-10-11-28-13-15(23)12-17(25)20-14-4-2-1-3-5-14/h1-6,8,15H,7,9-13H2,(H,20,25)(H,21,24,27)
• InChIKey: UOKFUKWFWATMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• 别名: 2-{4-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.7620125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28566837
• LogD (pH = 7.4): -0.2875062
• Log P: -0.2856448
• 摩尔折射率: 101.0716 cm^3
• 极化性: 38.182755 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.01
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 6