2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholine

• ChemBase编号: 565443
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2n3c(nc2C)cccc3)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H23N7O2/c1-13-14(23-6-4-3-5-16(23)18-13)11-22-7-10-26-15(12-22)17-19-20-21-24(17)8-9-25-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: HNWAPIDQQPDVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholine
• 别名: 3-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}methyl)-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2210956
• LogD (pH = 7.4): -0.17282374
• Log P: -0.12409673
• 摩尔折射率: 110.2276 cm^3
• 极化性: 36.58507 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.07
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6