(2-{[(2,3-dimethyl-1H-indol-7-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 517846
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1[nH]c(c2C)C)CC1CCCO1)C
• InChI: InChI=1S/C20H31N3O/c1-15-16(2)21-20-17(7-5-9-19(15)20)13-23(11-10-22(3)4)14-18-8-6-12-24-18/h5,7,9,18,21H,6,8,10-14H2,1-4H3
• InChIKey: ZMGWVVVEJILUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2,3-dimethyl-1H-indol-7-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2,3-dimethyl-1H-indol-7-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.269535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35161823
• LogD (pH = 7.4): 1.2452962
• Log P: 3.163621
• 摩尔折射率: 102.1519 cm^3
• 极化性: 40.55435 Å^3
• 极化表面积: 31.5 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: 3.32
• LOG S: -3.43
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7