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

• ChemBase编号: 791218
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nc(oc1CNC(=O)Nc1c(CCC(=O)NC)cccc1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H19N5O3/c1-10-19-20-14(23-10)9-17-15(22)18-12-6-4-3-5-11(12)7-8-13(21)16-2/h3-6H,7-9H2,1-2H3,(H,16,21)(H2,17,18,22)
• InChIKey: SJJCXWHNPCQAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[2-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{2-[({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.235259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49771893
• LogD (pH = 7.4): -0.49771947
• Log P: -0.49771884
• 摩尔折射率: 86.4278 cm^3
• 极化性: 31.45777 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.53
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6