6-methyl-4-(2-oxo-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 679717
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1CCC3(C1)CCCNC3=O)C(=O)CO2
• InChI: InChI=1S/C19H23N3O4/c1-13-3-4-15-14(9-13)22(17(24)11-26-15)10-16(23)21-8-6-19(12-21)5-2-7-20-18(19)25/h3-4,9H,2,5-8,10-12H2,1H3,(H,20,25)
• InChIKey: CHRQWCKZJHXFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(2-oxo-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-(2-oxo-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-2H-1,4-benzoxazin-3-one
• 别名: 6-methyl-4-[2-oxo-2-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 13.899747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02127289
• LogD (pH = 7.4): -0.021272922
• Log P: -0.021272799
• 摩尔折射率: 94.3986 cm^3
• 极化性: 36.349056 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2