1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 558350
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCc1n3c(nn1)CCCC3)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H22N6O3/c1-11-17(25)23(2)13-9-12(6-7-14(13)27-11)20-18(26)19-10-16-22-21-15-5-3-4-8-24(15)16/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,19,20,26)
• InChIKey: OZEWQRDWBQUJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.801764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051933162
• LogD (pH = 7.4): 0.052310485
• Log P: 0.052315462
• 摩尔折射率: 100.8156 cm^3
• 极化性: 36.938557 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.51
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3