6-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 621291
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N1CCC3(OCCC3)CC1)c2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H22N2O4/c21-16-12-23-15-3-2-13(10-14(15)19-16)11-17(22)20-7-5-18(6-8-20)4-1-9-24-18/h2-3,10H,1,4-9,11-12H2,(H,19,21)
• InChIKey: CYMGDSAICPUVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.593988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32352364
• LogD (pH = 7.4): 0.32349762
• Log P: 0.32352403
• 摩尔折射率: 89.6544 cm^3
• 极化性: 34.04785 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.19
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2