[2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 460415
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(n(ccn1)C)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C(C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(c1nccn1C)C(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-13(2)20(21-22-8-9-24(21)7)23-11-18-14(3)10-15(4)19(16(18)5)12-26-17(6)25/h8-10,13,20,23H,11-12H2,1-7H3
• InChIKey: ZMRLPPQZPWWJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7661887
• LogD (pH = 7.4): 3.4266384
• Log P: 4.1047397
• 摩尔折射率: 105.6776 cm^3
• 极化性: 40.805668 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.29
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8