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

• ChemBase编号: 442026
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-13(15-10-11-24-21-15)22(2)12-14-8-9-18(25-14)19-20-16-6-4-5-7-17(16)23(19)3/h4-11,13H,12H2,1-3H3
• InChIKey: SACBPZJKWCYLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8793454
• LogD (pH = 7.4): 3.0787795
• Log P: 3.1688495
• 摩尔折射率: 105.8042 cm^3
• 极化性: 38.021584 Å^3
• 极化表面积: 60.23 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.8
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5