({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 450613
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C)CN(Cc1c(c(OC)ccc1)OCCN(C)C)CC
• Canonical SMILES: CCN(Cc1cccc(c1OCCN(C)C)OC)Cc1noc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-6-22(13-17-19-14(2)25-20-17)12-15-8-7-9-16(23-5)18(15)24-11-10-21(3)4/h7-9H,6,10-13H2,1-5H3
• InChIKey: LHBVDTNBTJKCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 2-[2-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-6-methoxyphenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.150955
• LogD (pH = 7.4): 0.77298176
• Log P: 2.0883274
• 摩尔折射率: 99.4749 cm^3
• 极化性: 37.775017 Å^3
• 极化表面积: 63.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.14
• 极化表面积: 63.86 Å^2