N-(furan-2-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 668370
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C1(=O)NC(CC(=O)N(Cc2occc2)Cc2ncccc2)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c25-20(12-19-17-8-1-2-9-18(17)21(26)23-19)24(14-16-7-5-11-27-16)13-15-6-3-4-10-22-15/h1-11,19H,12-14H2,(H,23,26)
• InChIKey: KSTJXXGJAJVJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(2-furylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.237673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5692836
• LogD (pH = 7.4): 1.586727
• Log P: 1.5869545
• 摩尔折射率: 99.5945 cm^3
• 极化性: 38.000416 Å^3
• 极化表面积: 75.44 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: 0.55
• LOG S: -1.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6