2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-4H-3,1-benzoxazine-7-carboxamide

• ChemBase编号: 842426
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(=O)c2c(nc(o1)C)cc(C(=O)NC1CC3(OC1)CCCC3)cc2
• Canonical SMILES: Cc1nc2cc(ccc2c(=O)o1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H20N2O4/c1-11-19-15-8-12(4-5-14(15)17(22)24-11)16(21)20-13-9-18(23-10-13)6-2-3-7-18/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: NTLVRWLERXALTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-4H-3,1-benzoxazine-7-carboxamide
• IUPAC传统名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-3,1-benzoxazine-7-carboxamide
• 别名: 2-methyl-N-1-oxaspiro[4.4]non-3-yl-4-oxo-4H-3,1-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7566142
• LogD (pH = 7.4): 1.7566142
• Log P: 1.7566144
• 摩尔折射率: 89.3281 cm^3
• 极化性: 33.41041 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.57
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 2