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

• ChemBase编号: 463915
• 分子式: C17H14ClN5O2
• 平均质量: 355.77836
• 单一同位素质量: 355.08360239
• SMILES: n1c(noc1CN(Cc1cc2c(non2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H14ClN5O2/c1-23(9-11-5-6-14-15(7-11)21-25-20-14)10-16-19-17(22-24-16)12-3-2-4-13(18)8-12/h2-8H,9-10H2,1H3
• InChIKey: YPQYPMJTLCZTAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7962792
• LogD (pH = 7.4): 3.9730008
• Log P: 4.0589137
• 摩尔折射率: 105.4491 cm^3
• 极化性: 36.869137 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: 3.53
• LOG S: -2.24
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5