N-{4-[2,2-bis(hydroxymethyl)butanamido]phenyl}-4-methylbenzamide

• ChemBase编号: 406005
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(C(CO)(CO)CC)Nc1ccc(NC(=O)c2ccc(cc2)C)cc1
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)C)(CO)CO
• InChI: InChI=1S/C20H24N2O4/c1-3-20(12-23,13-24)19(26)22-17-10-8-16(9-11-17)21-18(25)15-6-4-14(2)5-7-15/h4-11,23-24H,3,12-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: RRYCNYYJWIJVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2,2-bis(hydroxymethyl)butanamido]phenyl}-4-methylbenzamide
• IUPAC传统名: N-{4-[2,2-bis(hydroxymethyl)butanamido]phenyl}-4-methylbenzamide
• 别名: N-(4-{[2,2-bis(hydroxymethyl)butanoyl]amino}phenyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.611463
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.498825
• LogD (pH = 7.4): 2.4988248
• Log P: 2.498825
• 摩尔折射率: 103.3485 cm^3
• 极化性: 38.18998 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7