N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 784411
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CCC3(OC(=O)NC3)CCC1)cc2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C18H22N4O5/c1-21-13-4-3-12(9-14(13)26-10-15(21)23)20-16(24)22-7-2-5-18(6-8-22)11-19-17(25)27-18/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,25)(H,20,24)
• InChIKey: DQJXTXUWYZNKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11088109
• LogD (pH = 7.4): -0.11088356
• Log P: -0.11088105
• 摩尔折射率: 96.2885 cm^3
• 极化性: 36.47149 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.68
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 1