3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N,N-dimethylbenzamide

• ChemBase编号: 359619
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1cc(CNC(=O)c2ccc(cc2)CCC(O)(C)C)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H28N2O3/c1-22(2,27)13-12-16-8-10-18(11-9-16)20(25)23-15-17-6-5-7-19(14-17)21(26)24(3)4/h5-11,14,27H,12-13,15H2,1-4H3,(H,23,25)
• InChIKey: FEFLDTRZWJZDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N,N-dimethylbenzamide
• 别名: 3-({[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}methyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.946216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7330592
• LogD (pH = 7.4): 2.7330594
• Log P: 2.7330594
• 摩尔折射率: 108.7464 cm^3
• 极化性: 40.853584 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7