1,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 660574
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N4O4/c1-10-8-11(17-24-10)12-6-4-5-7-20(12)15(22)13-9-14(21)19(3)16(23)18(13)2/h8-9,12H,4-7H2,1-3H3
• InChIKey: AXXVCFZVWHIMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29246983
• LogD (pH = 7.4): 0.2924713
• Log P: 0.2924713
• 摩尔折射率: 87.253 cm^3
• 极化性: 32.22111 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.01
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 2