[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 740014
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCCC1OCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C19H28N2O2/c1-14-17-12-16(22-3)8-9-18(17)20-19(14)13-21(2)10-4-6-15-7-5-11-23-15/h8-9,12,15,20H,4-7,10-11,13H2,1-3H3
• InChIKey: QKRAEDROJOXPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 17.042994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.057464607
• LogD (pH = 7.4): 1.3363774
• Log P: 3.2850673
• 摩尔折射率: 94.8338 cm^3
• 极化性: 37.90639 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.1
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 7