({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine

• ChemBase编号: 501079
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1[nH]c(cc1CNCc1cc(c(cc1)OCC=C(C)C)OC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1ccc(c(c1)OC)OCC=C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)7-8-25-18-6-5-15(9-19(18)24-4)11-20-12-16-10-17(13-23-3)22-21-16/h5-7,9-10,20H,8,11-13H2,1-4H3,(H,21,22)
• InChIKey: HMTRJPDMIYAZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• IUPAC传统名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• 别名: 1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.784049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4932634
• LogD (pH = 7.4): 2.1238115
• Log P: 2.483405
• 摩尔折射率: 100.573 cm^3
• 极化性: 38.46487 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.34
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 10