2,6-dimethyl-4-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}methyl)phenyl acetate

• ChemBase编号: 438522
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(onc1C)C(NCc1cc(c(c(c1)C)OC(=O)C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C17H23N3O3/c1-6-15(17-19-12(4)20-23-17)18-9-14-7-10(2)16(11(3)8-14)22-13(5)21/h7-8,15,18H,6,9H2,1-5H3
• InChIKey: OWJRPASWMJKOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.03087
• LogD (pH = 7.4): 3.2259102
• Log P: 3.3166227
• 摩尔折射率: 88.7188 cm^3
• 极化性: 33.651123 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7