N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 374623
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: N1(CC(=O)N(C2Cc3c(C2)cccc3)C)C(=O)COc2c1cccc2
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)C(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c1-21(16-10-14-6-2-3-7-15(14)11-16)19(23)12-22-17-8-4-5-9-18(17)25-13-20(22)24/h2-9,16H,10-13H2,1H3
• InChIKey: UYZQDMVAAKLARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.271801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8498627
• LogD (pH = 7.4): 1.8498627
• Log P: 1.8498627
• 摩尔折射率: 93.9886 cm^3
• 极化性: 36.27504 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3