3-(4-methoxy-3,5-dimethylphenyl)-1-[3-(pyridin-4-yl)propyl]urea

• ChemBase编号: 417047
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCCCc1ccncc1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C18H23N3O2/c1-13-11-16(12-14(2)17(13)23-3)21-18(22)20-8-4-5-15-6-9-19-10-7-15/h6-7,9-12H,4-5,8H2,1-3H3,(H2,20,21,22)
• InChIKey: SZYDANAIVMUMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylphenyl)-1-[3-(pyridin-4-yl)propyl]urea
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylphenyl)-1-[3-(pyridin-4-yl)propyl]urea
• 别名: N-(4-methoxy-3,5-dimethylphenyl)-N'-(3-pyridin-4-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 14.251896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0935886
• LogD (pH = 7.4): 3.2085454
• Log P: 3.2102888
• 摩尔折射率: 92.8517 cm^3
• 极化性: 34.76604 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.58
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6