N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 635852
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCC1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCN1CCCC1=O
• InChI: InChI=1S/C18H24N2O4/c1-23-15-5-4-14-9-13(12-24-16(14)10-15)11-19-17(21)6-8-20-7-2-3-18(20)22/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,19,21)
• InChIKey: PXKVAFLJRVRYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.428265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40658462
• LogD (pH = 7.4): 0.4065847
• Log P: 0.40658474
• 摩尔折射率: 89.5927 cm^3
• 极化性: 34.764053 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6