dimethyl({2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)amine

• ChemBase编号: 846682
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(oc(n1)C)c1ccc(c2c(CN(C)C)cccc2)cc1
• Canonical SMILES: CN(Cc1ccccc1c1ccc(cc1)c1nnc(o1)C)C
• InChI: InChI=1S/C18H19N3O/c1-13-19-20-18(22-13)15-10-8-14(9-11-15)17-7-5-4-6-16(17)12-21(2)3/h4-11H,12H2,1-3H3
• InChIKey: XDQGICHBAIWDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-[4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66762793
• LogD (pH = 7.4): 0.6892327
• Log P: 2.6911426
• 摩尔折射率: 100.2048 cm^3
• 极化性: 35.547745 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: 1.97
• LOG S: -2.01
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4