N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 322915
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H24N2O4/c1-27-19-8-4-6-16-11-15(14-28-21(16)19)12-23-20(25)9-10-24-13-17-5-2-3-7-18(17)22(24)26/h2-8,15H,9-14H2,1H3,(H,23,25)
• InChIKey: BCZRKAHZAWLWFE-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]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.986209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7849834
• LogD (pH = 7.4): 1.7849835
• Log P: 1.7849835
• 摩尔折射率: 105.9225 cm^3
• 极化性: 40.43617 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: 1.45
• LOG S: -3.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6