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

• ChemBase编号: 566443
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c12c(non1)ccc(c2)CN(Cc1nc(oc1)C)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C13H14N4O2/c1-9-14-11(8-18-9)7-17(2)6-10-3-4-12-13(5-10)16-19-15-12/h3-5,8H,6-7H2,1-2H3
• InChIKey: ASYNSIAYSMWXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 69.918 cm^3
• 极化性: 27.355139 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04346724
• LogD (pH = 7.4): 1.0773109
• Log P: 1.1355664

Provided by Chembridge

• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.16