3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea

• ChemBase编号: 339230
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCC(Oc2cnccc2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N1CCCC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-12-17(20(26)25-10-3-4-11-25)7-8-19(15)24-21(27)23-13-16(2)28-18-6-5-9-22-14-18/h5-9,12,14,16H,3-4,10-11,13H2,1-2H3,(H2,23,24,27)
• InChIKey: UNKWNILKIZKIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.085284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0934286
• LogD (pH = 7.4): 2.1603081
• Log P: 2.16125
• 摩尔折射率: 108.7625 cm^3
• 极化性: 40.645454 Å^3
• 极化表面积: 83.56 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: 1.86
• LOG S: -3.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6