3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(2,4,6-trimethylphenyl)benzamide

• ChemBase编号: 495569
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)c1cc(CN(CC2(COC2)C)C)ccc1
• Canonical SMILES: CN(CC1(C)COC1)Cc1cccc(c1)C(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C23H30N2O2/c1-16-9-17(2)21(18(3)10-16)24-22(26)20-8-6-7-19(11-20)12-25(5)13-23(4)14-27-15-23/h6-11H,12-15H2,1-5H3,(H,24,26)
• InChIKey: GPKSWYQBPHWOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(2,4,6-trimethylphenyl)benzamide
• IUPAC传统名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(2,4,6-trimethylphenyl)benzamide
• 别名: N-mesityl-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.434816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8959731
• LogD (pH = 7.4): 3.647649
• Log P: 4.769257
• 摩尔折射率: 113.4394 cm^3
• 极化性: 42.622425 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6