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

• ChemBase编号: 338256
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(cc2)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O/c1-10-4-5-13-14(6-10)17-15(16-13)9-19(3)8-12-7-11(2)18-20-12/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: HTZRIZFNAJSUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.159251
• LogD (pH = 7.4): 1.9028965
• Log P: 1.9278784
• 摩尔折射率: 78.403 cm^3
• 极化性: 30.796505 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.3
• LOG S: -2.13
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4