3-cyclopentyl-3-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-3-yl)urea

• ChemBase编号: 639132
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1c(cc(cc1)OC)OC)C1CCCC1)Nc1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)Nc1cccnc1)C1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-10-9-15(19(12-18)26-2)14-23(17-7-3-4-8-17)20(24)22-16-6-5-11-21-13-16/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H,22,24)
• InChIKey: BARAUATYMFPZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-3-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-3-yl)urea
• IUPAC传统名: 3-cyclopentyl-3-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-3-yl)urea
• 别名: N-cyclopentyl-N-(2,4-dimethoxybenzyl)-N'-pyridin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.008143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8453505
• LogD (pH = 7.4): 2.8705788
• Log P: 2.8709228
• 摩尔折射率: 101.1864 cm^3
• 极化性: 38.55255 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6