2,6-dimethyl-4-[({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate

• ChemBase编号: 338528
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(ncc1)C)c1c(CNCc2cc(c(c(c2)C)OC(=O)C)C)cccc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-11-19(12-16(2)22(15)27-18(4)26)13-23-14-20-7-5-6-8-21(20)25-10-9-24-17(25)3/h5-12,23H,13-14H2,1-4H3
• InChIKey: KSRWLLBYQCHUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-[({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate
• 别名: 2,6-dimethyl-4-({[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2498931
• LogD (pH = 7.4): 1.9483933
• Log P: 3.7764008
• 摩尔折射率: 117.5225 cm^3
• 极化性: 41.951824 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.02
• LOG S: -3.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7