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

• ChemBase编号: 741088
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-23(13-3-6-17-7-4-14-25-17)20(24)22-16-8-10-18(11-9-16)26-19-5-2-12-21-15-19/h2,5,8-12,15,17H,3-4,6-7,13-14H2,1H3,(H,22,24)
• InChIKey: JMCHJORPJDXTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5559533
• LogD (pH = 7.4): 2.6026514
• Log P: 2.603289
• 摩尔折射率: 101.2397 cm^3
• 极化性: 38.626987 Å^3
• 极化表面积: 63.69 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: 2.31
• LOG S: -3.76
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7