3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 565840
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(CN(C(CC(=O)NC)C)C)c(cc2c(c1)CCC2)OC
• Canonical SMILES: CNC(=O)CC(N(Cc1cc2CCCc2cc1OC)C)C
• InChI: InChI=1S/C17H26N2O2/c1-12(8-17(20)18-2)19(3)11-15-9-13-6-5-7-14(13)10-16(15)21-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,20)
• InChIKey: VLHHUNIGXIYTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.846343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63143927
• LogD (pH = 7.4): 1.1026024
• Log P: 2.3129613
• 摩尔折射率: 85.8668 cm^3
• 极化性: 33.107327 Å^3
• 极化表面积: 41.57 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: 2.5
• LOG S: -3.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6