[(1-ethyl-1H-indol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 419732
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c12ccn(c1cccc2CN(Cc1ncccc1)CC1OCCC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H27N3O/c1-2-25-13-11-21-18(7-5-10-22(21)25)15-24(17-20-9-6-14-26-20)16-19-8-3-4-12-23-19/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3
• InChIKey: FATJBTJXIBCIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-indol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1-ethylindol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-indol-4-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6211417
• LogD (pH = 7.4): 3.2531917
• Log P: 3.6007502
• 摩尔折射率: 105.5207 cm^3
• 极化性: 42.27193 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.32
• LOG S: -2.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7