[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 517185
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CN(Cc1c(cc2c(c1)CCC2)OC)C)c1ccncc1
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24(13-18-10-16-4-3-5-17(16)11-21(18)25-2)14-19-12-20(23-26-19)15-6-8-22-9-7-15/h6-12H,3-5,13-14H2,1-2H3
• InChIKey: KVRRBAKCNGZLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7727133
• LogD (pH = 7.4): 3.329065
• Log P: 3.5890799
• 摩尔折射率: 102.4845 cm^3
• 极化性: 40.18045 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6