1-(3-chloro-4-propoxyphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

• ChemBase编号: 760906
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H23ClN4O2/c1-4-9-25-16-6-5-14(11-15(16)19)23-18(24)20-8-7-17-21-12(2)10-13(3)22-17/h5-6,10-11H,4,7-9H2,1-3H3,(H2,20,23,24)
• InChIKey: VCCQOOYAZQQKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-propoxyphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-4-propoxyphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
• 别名: N-(3-chloro-4-propoxyphenyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.858222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3367248
• LogD (pH = 7.4): 3.3374772
• Log P: 3.337487
• 摩尔折射率: 99.705 cm^3
• 极化性: 37.62679 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.78
• LOG S: -5.07
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7