N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 611457
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20(9-11-23-14-16-6-2-4-8-18(16)21(23)25)22-13-19-17-7-3-1-5-15(17)10-12-26-19/h1-8,19H,9-14H2,(H,22,24)
• InChIKey: HAGFZBKWMXGXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.042708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9313482
• LogD (pH = 7.4): 1.9313482
• Log P: 1.9313482
• 摩尔折射率: 99.6232 cm^3
• 极化性: 37.841957 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5