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

• ChemBase编号: 711407
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc2c(n1C)cccc2)c1n(Cc2c(onc2C)C)ccn1
• Canonical SMILES: Cc1noc(c1Cn1ccnc1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H17N5O/c1-11-13(12(2)23-20-11)10-22-9-8-18-16(22)17-19-14-6-4-5-7-15(14)21(17)3/h4-9H,10H2,1-3H3
• InChIKey: XDIIQGKQFQQBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3466797
• LogD (pH = 7.4): 2.409773
• Log P: 2.4106512
• 摩尔折射率: 108.5795 cm^3
• 极化性: 33.67506 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.92
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 3