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

• ChemBase编号: 382222
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c(noc1CN(C1Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-22(16-9-13-5-2-3-6-14(13)10-16)12-17-20-18(21-23-17)15-7-4-8-19-11-15/h2-8,11,16H,9-10,12H2,1H3
• InChIKey: MFHRKJGHXFFRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6250559
• LogD (pH = 7.4): 2.405484
• Log P: 3.106314
• 摩尔折射率: 100.1454 cm^3
• 极化性: 34.26701 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.14
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4