(2,1,3-benzoxadiazol-4-ylmethyl)[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 782643
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(onc1C)C)CN(Cc1c2c(non2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1c(C)noc1C
• InChI: InChI=1S/C14H16N4O2/c1-9-12(10(2)19-15-9)8-18(3)7-11-5-4-6-13-14(11)17-20-16-13/h4-6H,7-8H2,1-3H3
• InChIKey: AMBODLNZOQVIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(3,5-dimethylisoxazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52155954
• LogD (pH = 7.4): 1.1909494
• Log P: 1.6846153
• 摩尔折射率: 76.4733 cm^3
• 极化性: 29.118923 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.97
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4