(2,1,3-benzoxadiazol-4-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 707938
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(CN(Cc3cc(no3)c3ncccc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H15N5O2/c1-22(10-12-5-4-7-15-17(12)21-24-20-15)11-13-9-16(19-23-13)14-6-2-3-8-18-14/h2-9H,10-11H2,1H3
• InChIKey: HVSJZZOCCSVMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[(3-pyridin-2-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14205433
• LogD (pH = 7.4): 1.885039
• Log P: 2.4749384
• 摩尔折射率: 88.8449 cm^3
• 极化性: 35.66176 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.76
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5