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

• ChemBase编号: 351880
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-14-17(18(23)21-19(24)20-14)13-22-10-11-25-16(12-22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,20,21,23,24)
• InChIKey: RWICZOXIUKODRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24249807
• LogD (pH = 7.4): 1.7120621
• Log P: 1.9138459
• 摩尔折射率: 96.9613 cm^3
• 极化性: 37.133842 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: 2.98
• LOG S: -4.25
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6