5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 343416
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-22-21(14-24-16-25-22)23(28)26-11-12-29-19(15-26)13-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,14,16,19-20H,11-13,15H2,(H,24,25,27)
• InChIKey: CJPNXFRMMNZUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[2-(2,2-diphenylethyl)-4-morpholinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3895733
• LogD (pH = 7.4): 2.3829403
• Log P: 2.3896625
• 摩尔折射率: 109.906 cm^3
• 极化性: 42.238415 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5