N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 821280
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1c2c(C(C1=O)CC(=O)NCc1c(onc1C)C)ccc(c2C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2C)C)NCc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O3/c1-9-5-6-13-14(18(23)20-17(13)10(9)2)7-16(22)19-8-15-11(3)21-24-12(15)4/h5-6,14H,7-8H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: AEEPSGMVFKFDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.940337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6028469
• LogD (pH = 7.4): 1.6028879
• Log P: 1.6028897
• 摩尔折射率: 93.0229 cm^3
• 极化性: 33.865993 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4