2-(propan-2-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 397259
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c(CNC(=O)C(OC(C)C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(OC(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)26-16(3)21(25)23-13-18-9-6-11-22-20(18)24-12-10-17-7-4-5-8-19(17)14-24/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,23,25)
• InChIKey: WGNWXNSKKOXKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-isopropoxypropanamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-isopropoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.092423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6728735
• LogD (pH = 7.4): 3.3133368
• Log P: 3.335077
• 摩尔折射率: 104.5973 cm^3
• 极化性: 39.665123 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6