2-[(3-methoxyphenyl)amino]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide

• ChemBase编号: 497215
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(oc(n1)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)N(Cc1nnc(o1)c1ccccc1)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H24N4O3/c1-4-18(22-16-11-8-12-17(13-16)27-3)21(26)25(2)14-19-23-24-20(28-19)15-9-6-5-7-10-15/h5-13,18,22H,4,14H2,1-3H3
• InChIKey: UUTCCCCBHMHZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.6636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.301713
• LogD (pH = 7.4): 2.3018796
• Log P: 2.3018818
• 摩尔折射率: 119.3999 cm^3
• 极化性: 41.22559 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8