3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 770215
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1c(onc1CCNC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N5O4/c1-24-14-7-6-13(10-15(14)27-11-17(24)25)21-19(26)20-9-8-16-22-18(28-23-16)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H2,20,21,26)
• InChIKey: UAZMZDWGJDVWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.313101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9302057
• LogD (pH = 7.4): 1.9302052
• Log P: 1.9302057
• 摩尔折射率: 102.8581 cm^3
• 极化性: 38.05678 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5