methyl 1-cyclohexyl-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 830389
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)OC)Cc1ncccn1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1ncccn1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H22N4O3/c1-27-19(25)14-8-9-16-17(12-14)23(13-18-21-10-5-11-22-18)20(26)24(16)15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7,13H2,1H3
• InChIKey: DDMBWDJHJNOLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-cyclohexyl-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-cyclohexyl-2-oxo-3-(pyrimidin-2-ylmethyl)-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-cyclohexyl-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7694426
• LogD (pH = 7.4): 3.7694478
• Log P: 3.7694478
• 摩尔折射率: 100.0537 cm^3
• 极化性: 38.16414 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5