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

• ChemBase编号: 712293
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(onc1C)CN(C(=O)Nc1c(CC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11-17-14(24-19-11)10-21(4)16(23)18-13-8-6-5-7-12(13)9-15(22)20(2)3/h5-8H,9-10H2,1-4H3,(H,18,23)
• InChIKey: OGLNHYZXUMMXNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0539918
• LogD (pH = 7.4): 1.0539908
• Log P: 1.0539918
• 摩尔折射率: 91.4944 cm^3
• 极化性: 33.285866 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.43
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5