1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 314797
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1n(cnn1)C1CCCCC1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)n2C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-23-14-8-7-12(9-15(14)27-18(23)26)21-17(25)19-10-16-22-20-11-24(16)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H2,19,21,25)
• InChIKey: DCPLJCSGJDNUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.145456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0650862
• LogD (pH = 7.4): 1.0651959
• Log P: 1.0651981
• 摩尔折射率: 100.838 cm^3
• 极化性: 37.0059 Å^3
• 极化表面积: 101.38 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: 1.79
• LOG S: -3.43
• 极化表面积: 106.98 Å^2
• 可自由旋转的化学键: 4