N-benzyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 397642
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N2O3/c26-22(17-24-13-12-19-9-4-5-11-21(19)23(24)27)25(16-20-10-6-14-28-20)15-18-7-2-1-3-8-18/h1-5,7-9,11-13,20H,6,10,14-17H2
• InChIKey: KBPZYPNJOBICQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(1-oxoisoquinolin-2(1H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8093607
• LogD (pH = 7.4): 2.8093607
• Log P: 2.8093607
• 摩尔折射率: 108.9 cm^3
• 极化性: 41.439754 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.221743
• 质子受体: 3