3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 367547
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(cc2)OCCc2ncccc2)CCN1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCCc1ccccn1)NCCN1CCNC1=O
• InChI: InChI=1S/C19H23N5O3/c25-18(21-10-12-24-13-11-22-19(24)26)23-16-4-6-17(7-5-16)27-14-8-15-3-1-2-9-20-15/h1-7,9H,8,10-14H2,(H,22,26)(H2,21,23,25)
• InChIKey: BXWSXPXOLPRCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.52893
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54488826
• LogD (pH = 7.4): 0.7298353
• Log P: 0.7328452
• 摩尔折射率: 101.4852 cm^3
• 极化性: 38.330654 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -1.28
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8