[1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase编号: 615825
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: n1c([nH]c2c1cccc2)C(NCc1cc(c(c(c1)OC)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H22ClN3O2/c1-4-9-26-19-15(21)10-14(11-18(19)25-3)12-22-13(2)20-23-16-7-5-6-8-17(16)24-20/h4-8,10-11,13,22H,1,9,12H2,2-3H3,(H,23,24)
• InChIKey: WHPBXMMPEZMBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• 别名: N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-1-(1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.4123125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3258893
• LogD (pH = 7.4): 3.9063625
• Log P: 4.2042084
• 摩尔折射率: 103.5439 cm^3
• 极化性: 41.65458 Å^3
• 极化表面积: 59.17 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: 2
• Log P: 3.39
• LOG S: -3.8
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8