2-{2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid

• ChemBase编号: 600046
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: C1(=C(NC(=O)NC1c1c(OCC(=O)O)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1OCC(=O)O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H21N3O6/c1-11-15(17(24)21-6-8-26-9-7-21)16(20-18(25)19-11)12-4-2-3-5-13(12)27-10-14(22)23/h2-5,16H,6-10H2,1H3,(H,22,23)(H2,19,20,25)
• InChIKey: WWFQQENVVOUPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid
• IUPAC传统名: 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxyacetic acid
• 别名: {2-[6-methyl-5-(morpholin-4-ylcarbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4556236
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7878797
• LogD (pH = 7.4): -4.141705
• Log P: -0.7535119
• 摩尔折射率: 95.1541 cm^3
• 极化性: 36.292755 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.3
• LOG S: -3.05
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 5