1-(6-chloropyridin-3-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 832419
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H17ClN4O2/c1-9(2)12-6-11(18-21-12)8-19(3)14(20)17-10-4-5-13(15)16-7-10/h4-7,9H,8H2,1-3H3,(H,17,20)
• InChIKey: PSBNVRZADXKJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridin-3-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(6-chloropyridin-3-yl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(6-chloropyridin-3-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.106499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.188856
• LogD (pH = 7.4): 2.188851
• Log P: 2.1888592
• 摩尔折射率: 82.778 cm^3
• 极化性: 30.30911 Å^3
• 极化表面积: 71.26 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: 1.95
• LOG S: -3.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4