3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 661436
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N(CC1CN(C(=O)C1)CC)C)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-24-14-15(11-19(24)25)13-23(2)20(26)22-16-6-8-17(9-7-16)27-18-5-4-10-21-12-18/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,22,26)
• InChIKey: AFLLOTQFIIYECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.90685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0493445
• LogD (pH = 7.4): 1.0960426
• Log P: 1.0966803
• 摩尔折射率: 103.4184 cm^3
• 极化性: 39.15247 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6