(1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 313829
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(OCC(=C)C)c(CNCc2c3c([nH]cc3)ccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-15(2)14-25-21-17(7-5-9-20(21)24-3)13-22-12-16-6-4-8-19-18(16)10-11-23-19/h4-11,22-23H,1,12-14H2,2-3H3
• InChIKey: QTUWJTLEHHYNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (1H-indol-4-ylmethyl){3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1314443
• LogD (pH = 7.4): 2.7618706
• Log P: 4.014098
• 摩尔折射率: 101.3762 cm^3
• 极化性: 40.72343 Å^3
• 极化表面积: 46.28 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.62
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 8