1-{2-[2-(cyclohexylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 662956
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N3O4/c21-15-6-7-20(17(23)18-15)12-16(22)19-8-9-24-14(11-19)10-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,21,23)
• InChIKey: WKLNQCZYIRAKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8089184
• LogD (pH = 7.4): 0.80701524
• Log P: 0.80894274
• 摩尔折射率: 87.7339 cm^3
• 极化性: 34.001366 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4