2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase编号: 786732
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc2c(n1CC)cccc2)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: CCn1c(CN2CCCC2c2c(C)onc2C)nc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-4-23-16-9-6-5-8-15(16)20-18(23)12-22-11-7-10-17(22)19-13(2)21-24-14(19)3/h5-6,8-9,17H,4,7,10-12H2,1-3H3
• InChIKey: IAMWJCAAVRMYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9082797
• LogD (pH = 7.4): 2.4693592
• Log P: 2.7400658
• 摩尔折射率: 95.4905 cm^3
• 极化性: 37.35899 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.57
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4