[1-(1H-1,3-benzodiazol-2-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 828193
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c([nH]c2c1cccc2)C(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H23N3O/c1-14(2)13-24-17-8-6-7-16(11-17)12-21-15(3)20-22-18-9-4-5-10-19(18)23-20/h4-11,15,21H,1,12-13H2,2-3H3,(H,22,23)
• InChIKey: WWQJNVZUZZWLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(1H-benzimidazol-2-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• 摩尔折射率: 96.5579 cm^3
• 极化性: 39.17008 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.41234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9149786
• LogD (pH = 7.4): 3.579029
• Log P: 4.0011964

Provided by Chembridge

• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.52