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

• ChemBase编号: 739976
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(c(CNC2Cc3c(C2)cccc3)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O/c1-15-8-9-20(14-23-15)25-21-18(7-4-10-22-21)13-24-19-11-16-5-2-3-6-17(16)12-19/h2-10,14,19,24H,11-13H2,1H3
• InChIKey: MCZOUMOANTXBFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2291773
• LogD (pH = 7.4): 1.780108
• Log P: 3.4351547
• 摩尔折射率: 98.4854 cm^3
• 极化性: 38.248 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.72
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5