6,7-dimethyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 426350
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nonc1C)C1N(Cc2nc3c([nH]2)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C17H21N5O/c1-10-6-7-13-16(11(10)2)19-15(18-13)9-22-8-4-5-14(22)17-12(3)20-23-21-17/h6-7,14H,4-5,8-9H2,1-3H3,(H,18,19)
• InChIKey: FIZHUXRAHNUDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.0738125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7003453
• LogD (pH = 7.4): 2.4212391
• Log P: 2.4448242
• 摩尔折射率: 89.2594 cm^3
• 极化性: 34.638588 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.0
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3