N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxamide

• ChemBase编号: 862691
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(C)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2ccc(cc2oc1=O)OC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)24-15-5-4-14-8-16(19(23)25-17(14)9-15)18(22)20-10-13-6-7-21(3)11-13/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: REITZGSEYZQCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxamide
• IUPAC传统名: 7-isopropoxy-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxochromene-3-carboxamide
• 别名: 7-isopropoxy-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7554332
• LogD (pH = 7.4): -0.2054413
• Log P: 1.4874429
• 摩尔折射率: 95.5417 cm^3
• 极化性: 36.802795 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: 1.91
• LOG S: -3.34
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5