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

• ChemBase编号: 659005
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(CNCc2c(cc3c(c2)CCC3)OC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: COc1cc2CCCc2cc1CNCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-8-9-21(15-26-16)28-23-19(7-4-10-25-23)13-24-14-20-11-17-5-3-6-18(17)12-22(20)27-2/h4,7-12,15,24H,3,5-6,13-14H2,1-2H3
• InChIKey: DPTGVJJFWXWPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4616286
• LogD (pH = 7.4): 3.3140316
• Log P: 3.896852
• 摩尔折射率: 110.095 cm^3
• 极化性: 42.58979 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.38
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6