methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2,4,5-trimethylphenyl)methyl]amine

• ChemBase编号: 865471
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(noc1C)CN(Cc1cc(c(cc1C)C)C)C
• Canonical SMILES: CN(Cc1cc(C)c(cc1C)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N3O/c1-10-6-12(3)14(7-11(10)2)8-18(5)9-15-16-13(4)19-17-15/h6-7H,8-9H2,1-5H3
• InChIKey: ITKCRBKWBJOLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2,4,5-trimethylphenyl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2,4,5-trimethylphenyl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,4,5-trimethylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9980195
• LogD (pH = 7.4): 3.6116896
• Log P: 3.6292648
• 摩尔折射率: 78.9044 cm^3
• 极化性: 29.13044 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4