3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea

• ChemBase编号: 490742
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCC(Oc2cnccc2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H23N5O3/c1-14(27-17-4-3-9-20-13-17)12-21-18(25)22-15-5-7-16(8-6-15)24-11-10-23(2)19(24)26/h3-9,13-14H,10-12H2,1-2H3,(H2,21,22,25)
• InChIKey: GUIMHEPTCHMVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea
• IUPAC传统名: 3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea
• 别名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-N'-[2-(pyridin-3-yloxy)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.645723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92027557
• LogD (pH = 7.4): 0.98715556
• Log P: 0.988097
• 摩尔折射率: 101.7885 cm^3
• 极化性: 38.39382 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6