6-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 606417
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C2N(C(=O)Cc3cc4NC(=O)COc4cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H21N3O4/c1-11-19(12(2)26-21-11)15-4-3-7-22(15)18(24)9-13-5-6-16-14(8-13)20-17(23)10-25-16/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,20,23)
• InChIKey: SOLCFGIGJKABRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.593987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91824555
• LogD (pH = 7.4): 0.9182594
• Log P: 0.91828626
• 摩尔折射率: 96.7553 cm^3
• 极化性: 35.838837 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3