3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea

• ChemBase编号: 480875
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc2oc(=O)cc(c2cc1)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)cc2C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H23N5O3/c1-13-9-19(26)28-17-10-14(7-8-16(13)17)23-20(27)21-11-18-24-22-12-25(18)15-5-3-2-4-6-15/h7-10,12,15H,2-6,11H2,1H3,(H2,21,23,27)
• InChIKey: OZDUOJAPMKFIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(4-methyl-2-oxochromen-7-yl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(4-methyl-2-oxo-2H-chromen-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.157547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9521478
• LogD (pH = 7.4): 1.9522575
• Log P: 1.9522597
• 摩尔折射率: 107.2885 cm^3
• 极化性: 39.354313 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.57
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4