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

• ChemBase编号: 448294
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=c1cc(CN2CCOC(C2)CCCc2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N3O3/c22-17-11-15(19-18(23)20-17)12-21-9-10-24-16(13-21)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,16H,4,7-10,12-13H2,(H2,19,20,22,23)
• InChIKey: GNYAJNGIVXOEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.688683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1142945
• LogD (pH = 7.4): 1.7319998
• Log P: 1.7521565
• 摩尔折射率: 92.3732 cm^3
• 极化性: 35.294975 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6