1-cyclohexyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 632724
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O3/c26-20-14-28-19-12-16(6-7-18(19)24-20)23-21(27)25(17-4-2-1-3-5-17)13-15-8-10-22-11-9-15/h6-12,17H,1-5,13-14H2,(H,23,27)(H,24,26)
• InChIKey: KZFLXDYQAZMRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.656187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.302614
• LogD (pH = 7.4): 2.41056
• Log P: 2.4122021
• 摩尔折射率: 107.6281 cm^3
• 极化性: 40.195507 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4