2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase编号: 496282
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20(13-19-17-7-3-4-8-18(17)21(26)23-19)22-10-12-24-11-9-15-5-1-2-6-16(15)14-24/h1-8,19H,9-14H2,(H,22,25)(H,23,26)
• InChIKey: WTLQLQCFJKDNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.235539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4450624
• LogD (pH = 7.4): 1.2708156
• Log P: 1.7732922
• 摩尔折射率: 101.7021 cm^3
• 极化性: 38.677372 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5