3-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 756352
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C(=O)(N(Cc1cc2c(non2)cc1)C)Nc1ccc(CCC(=O)N(C)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Nc1ccc(cc1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H23N5O3/c1-24(2)19(26)11-7-14-4-8-16(9-5-14)21-20(27)25(3)13-15-6-10-17-18(12-15)23-28-22-17/h4-6,8-10,12H,7,11,13H2,1-3H3,(H,21,27)
• InChIKey: COUCICHUHDYJGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.121985
• LogD (pH = 7.4): 2.1219847
• Log P: 2.121985
• 摩尔折射率: 107.6047 cm^3
• 极化性: 40.83538 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6