3-(1-hydroxy-3-methylbutan-2-yl)-1-[6-(3-methoxyphenoxy)pyridin-3-yl]urea

• ChemBase编号: 791364
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(NC(C(C)C)CO)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: OCC(C(C)C)NC(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-12(2)16(11-22)21-18(23)20-13-7-8-17(19-10-13)25-15-6-4-5-14(9-15)24-3/h4-10,12,16,22H,11H2,1-3H3,(H2,20,21,23)
• InChIKey: QVMLSNKHAKIZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-1-[6-(3-methoxyphenoxy)pyridin-3-yl]urea
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-1-[6-(3-methoxyphenoxy)pyridin-3-yl]urea
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-N'-[6-(3-methoxyphenoxy)pyridin-3-yl]urea

理论计算性质

JChem

• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.443359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4344423
• LogD (pH = 7.4): 2.434452
• Log P: 2.4344559
• 摩尔折射率: 95.0617 cm^3
• 极化性: 36.29757 Å^3

Provided by Chembridge

• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.26