3-amino-3-(3,4-dimethoxyphenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 760387
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1c(noc1C(C)C)CN(C(=O)CC(c1cc(c(cc1)OC)OC)N)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N(Cc1noc(n1)C(C)C)C)N
• InChI: InChI=1S/C18H26N4O4/c1-11(2)18-20-16(21-26-18)10-22(3)17(23)9-13(19)12-6-7-14(24-4)15(8-12)25-5/h6-8,11,13H,9-10,19H2,1-5H3
• InChIKey: XXYBVEYBOPIWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-(3,4-dimethoxyphenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-amino-3-(3,4-dimethoxyphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-amino-3-(3,4-dimethoxyphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2706193
• LogD (pH = 7.4): 0.36103678
• Log P: 1.5783818
• 摩尔折射率: 97.9091 cm^3
• 极化性: 37.49196 Å^3
• 极化表面积: 103.71 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: 1
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8