{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 500238
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-14-15-6-4-5-7-16(15)20-17(14)12-21(2)13-18-19-8-9-22(18)10-11-23-3/h4-9,20H,10-13H2,1-3H3
• InChIKey: ACNUFURFBCTRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1435171
• LogD (pH = 7.4): 2.2185068
• Log P: 2.3026972
• 摩尔折射率: 93.4405 cm^3
• 极化性: 36.915234 Å^3
• 极化表面积: 46.08 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: 2.34
• LOG S: -2.47
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 7