4-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 694122
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c([nH]c2c1cccc2)C(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-9-16(10-13(2)19(12)25-15(4)24)11-21-14(3)20-22-17-7-5-6-8-18(17)23-20/h5-10,14,21H,11H2,1-4H3,(H,22,23)
• InChIKey: BPRNJKKNNROYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[1-(1H-benzimidazol-2-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 11.4123535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6603205
• LogD (pH = 7.4): 3.345964
• Log P: 3.8183603
• 摩尔折射率: 97.8648 cm^3
• 极化性: 39.266193 Å^3
• 极化表面积: 67.01 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.0
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6