4-[4-(2-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 794057
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: COc1ccccc1C1NC(=O)NC(=C1C(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-14(16(21)20-7-9-26(23,24)10-8-20)15(19-17(22)18-11)12-5-3-4-6-13(12)25-2/h3-6,15H,7-10H2,1-2H3,(H2,18,19,22)
• InChIKey: XSIJUJUXWCLDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-4-(2-methoxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.556083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3526387
• LogD (pH = 7.4): -1.3526406
• Log P: -1.3526379
• 摩尔折射率: 95.5968 cm^3
• 极化性: 37.382553 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3