2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 751924
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nc2c([nH]1)ccc(c2)C#N
• InChI: InChI=1S/C18H15N3O/c1-22-17-9-13-4-2-3-12(13)8-14(17)18-20-15-6-5-11(10-19)7-16(15)21-18/h5-9H,2-4H2,1H3,(H,20,21)
• InChIKey: GIWMWTAALHJGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.897941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9625971
• LogD (pH = 7.4): 3.9899015
• Log P: 3.9903848
• 摩尔折射率: 95.1361 cm^3
• 极化性: 33.947124 Å^3
• 极化表面积: 61.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.77
• 极化表面积: 61.7 Å^2
• 可自由旋转的化学键: 2