2-[4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 525025
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1c(onc1CC)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)CC)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O4/c1-3-18-21-19(28-22-18)14-23(4-2)13-16-5-7-17(8-6-16)27-15-20(25)24-9-11-26-12-10-24/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: OGLBIGWDMHPVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6682315
• LogD (pH = 7.4): 1.7728122
• Log P: 1.8433629
• 摩尔折射率: 106.3942 cm^3
• 极化性: 40.45625 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.44
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9