1-(2-methoxyethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 718902
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N(c2cc(NC(=O)N(Cc3ccncc3)CCOC)ccc2)CCN1C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1CCN(C1=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O3/c1-23-10-11-25(20(23)27)18-5-3-4-17(14-18)22-19(26)24(12-13-28-2)15-16-6-8-21-9-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: CALYHHPAOKEETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71905535
• LogD (pH = 7.4): 0.82702583
• Log P: 0.82864606
• 摩尔折射率: 107.3703 cm^3
• 极化性: 40.240623 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7