3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 686694
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1c(C)cc(cc1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C18H22ClN3O2/c1-13-10-14(2)17(16(19)11-13)21-18(24)22(8-3-9-23)12-15-4-6-20-7-5-15/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: DLZSADKCEYNDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-chloro-4,6-dimethylphenyl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.351525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7227175
• LogD (pH = 7.4): 2.8306847
• Log P: 2.8323088
• 摩尔折射率: 97.8917 cm^3
• 极化性: 36.596676 Å^3
• 极化表面积: 65.46 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: 2.25
• LOG S: -2.36
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6