{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 790112
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNCc1cc(c(OC(CC)C)cc1)OC
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCc1nc2c([nH]1)cc(cc2)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-5-14(2)27-19-9-6-15(10-20(19)26-4)12-22-13-21-23-17-8-7-16(25-3)11-18(17)24-21/h6-11,14,22H,5,12-13H2,1-4H3,(H,23,24)
• InChIKey: MHQKLMFNMOKFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]({[3-methoxy-4-(sec-butoxy)phenyl]methyl})amine
• 别名: (4-sec-butoxy-3-methoxybenzyl)[(6-methoxy-1H-benzimidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.425801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.503068
• LogD (pH = 7.4): 3.107921
• Log P: 3.438384
• 摩尔折射率: 105.2371 cm^3
• 极化性: 42.532894 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.81
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 9