N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 490555
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CCC1)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H22N2O4/c1-22-14-5-2-4-13-8-12(11-23-17(13)14)9-18-15(20)10-19-7-3-6-16(19)21/h2,4-5,12H,3,6-11H2,1H3,(H,18,20)
• InChIKey: VKMRDYBRPKZWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.140982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16957197
• LogD (pH = 7.4): 0.16957198
• Log P: 0.169572
• 摩尔折射率: 84.8933 cm^3
• 极化性: 32.93096 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5