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

• ChemBase编号: 446053
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H16N4O/c1-10-7-11(17-19-10)8-18(2)9-14-15-12-5-3-4-6-13(12)16-14/h3-7H,8-9H2,1-2H3,(H,15,16)
• InChIKey: CHFUFLRWFIUTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3169035
• LogD (pH = 7.4): 1.6380435
• Log P: 1.6441189
• 摩尔折射率: 73.5203 cm^3
• 极化性: 29.035213 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
• Acid pKa: 11.4803915
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.42
• LOG S: -2.03
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4