[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[2-(3-methyl-1,2-oxazol-5-yl)ethyl]amine

• ChemBase编号: 351893
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(CCc1onc(c1)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)CCc1onc(c1)C
• InChI: InChI=1S/C15H17ClN4O/c1-10-7-12(21-19-10)5-6-20(2)9-15-17-13-4-3-11(16)8-14(13)18-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,18)
• InChIKey: NJOAIKHFRKNLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[2-(3-methyl-1,2-oxazol-5-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[2-(3-methyl-1,2-oxazol-5-yl)ethyl]amine
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(3-methyl-5-isoxazolyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.379485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10786616
• LogD (pH = 7.4): 1.7350463
• Log P: 2.0784614
• 摩尔折射率: 83.032 cm^3
• 极化性: 32.66006 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.37
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5