4-{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: 346125
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C2N(C(=O)CN3C(=O)COc4c3cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c1-12-19(13(2)26-20-12)15-7-5-9-21(15)17(23)10-22-14-6-3-4-8-16(14)25-11-18(22)24/h3-4,6,8,15H,5,7,9-11H2,1-2H3
• InChIKey: DCMBWZLPOAURIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-{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: 16.196356
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.622547
• LogD (pH = 7.4): 0.62258685
• Log P: 0.6225874
• 摩尔折射率: 94.6482 cm^3
• 极化性: 35.841457 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3