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

• ChemBase编号: 545715
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(noc1C)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-3-22(13-18-20-15(2)27-21-18)12-16-4-6-17(7-5-16)26-14-19(24)23-8-10-25-11-9-23/h4-7H,3,8-14H2,1-2H3
• InChIKey: GCBFQTOISUPALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-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): 0.6223934
• LogD (pH = 7.4): 1.1796955
• Log P: 1.1943929
• 摩尔折射率: 101.7673 cm^3
• 极化性: 38.6228 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8