N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 579175
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCc1c(cc3c(c1)CCC3)OC)cc2
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C20H20N2O4/c1-25-17-8-13-4-2-3-12(13)7-15(17)10-21-20(24)14-5-6-16-18(9-14)26-11-19(23)22-16/h5-9H,2-4,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: AKWZVVFXLLYPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.403417
• LogD (pH = 7.4): 2.403373
• Log P: 2.4034176
• 摩尔折射率: 98.7572 cm^3
• 极化性: 36.59678 Å^3
• 极化表面积: 76.66 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: 2.4
• LOG S: -3.82
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4