{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(5-methoxy-1H-indol-2-yl)methyl]amine

• ChemBase编号: 635865
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNCc1c(OC(CC)C)c(OC)ccc1
• Canonical SMILES: CCC(Oc1c(CNCc2cc3c([nH]2)ccc(c3)OC)cccc1OC)C
• InChI: InChI=1S/C22H28N2O3/c1-5-15(2)27-22-16(7-6-8-21(22)26-4)13-23-14-18-11-17-12-19(25-3)9-10-20(17)24-18/h6-12,15,23-24H,5,13-14H2,1-4H3
• InChIKey: HTXSVLIPXAFTSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.99466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6421813
• LogD (pH = 7.4): 3.3760648
• Log P: 4.0977225
• 摩尔折射率: 107.9636 cm^3
• 极化性: 43.440273 Å^3
• 极化表面积: 55.51 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.04
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 9