2-[({5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 663544
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H18N4O3S/c1-12-10-16(25-21-12)14-4-2-9-22(14)17(23)15-6-5-13(24-15)11-26-18-19-7-3-8-20-18/h3,5-8,10,14H,2,4,9,11H2,1H3
• InChIKey: MUOUYIRJQZWBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-{[(5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7056478
• LogD (pH = 7.4): 1.70572
• Log P: 1.7057209
• 摩尔折射率: 99.118 cm^3
• 极化性: 36.79547 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5