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

• ChemBase编号: 665044
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(onc1C)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C16H21N3O3/c1-10-6-14(7-11(2)16(10)21-13(4)20)8-19(5)9-15-17-12(3)18-22-15/h6-7H,8-9H2,1-5H3
• InChIKey: ILOVSBONSBFVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7444485
• LogD (pH = 7.4): 2.664275
• Log P: 2.7068737
• 摩尔折射率: 84.9956 cm^3
• 极化性: 31.814875 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6