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

• ChemBase编号: 535877
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H17N5O3/c1-23(10-13-7-8-15-16(9-13)21-26-20-15)11-18-19-17(22-25-18)12-24-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
• InChIKey: WRIFXPRCBDPSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3752966
• LogD (pH = 7.4): 3.113962
• Log P: 3.1395254
• 摩尔折射率: 95.8197 cm^3
• 极化性: 36.836647 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.26
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7