2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 547358
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C19H24N2O4/c1-12-8-18(23)25-19-13(2)16(5-4-15(12)19)24-11-17(22)20-9-14-6-7-21(3)10-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,22)
• InChIKey: MTKDGBPSNWPARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9587345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.809413
• LogD (pH = 7.4): -0.2419172
• Log P: 1.417616
• 摩尔折射率: 95.7078 cm^3
• 极化性: 36.729485 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5