N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 581654
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H20N2O3/c23-19(11-17-15-5-1-2-6-16(15)20(24)22-17)21-12-13-7-8-18-14(10-13)4-3-9-25-18/h1-2,5-8,10,17H,3-4,9,11-12H2,(H,21,23)(H,22,24)
• InChIKey: USUNYMXVWYCDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.205263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.041545
• LogD (pH = 7.4): 2.041545
• Log P: 2.0415452
• 摩尔折射率: 94.7472 cm^3
• 极化性: 35.989403 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.69
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4