2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 638067
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(N2CCOCC2)c(CNC(=O)CC2c3c(CC2)cccc3)cccn1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(14-17-8-7-16-4-1-2-6-19(16)17)23-15-18-5-3-9-22-21(18)24-10-12-26-13-11-24/h1-6,9,17H,7-8,10-15H2,(H,23,25)
• InChIKey: CGPCNRJGHYXCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.495866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1341476
• LogD (pH = 7.4): 2.7778258
• Log P: 2.7998123
• 摩尔折射率: 102.7454 cm^3
• 极化性: 38.937977 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.42
• LOG S: -4.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5