1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 374040
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Cc2n3c(nc2)c(ccc3)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H23N7O3/c1-13-4-3-5-24-14(11-19-17(13)24)10-16(26)23-6-9-28-15(12-23)18-20-21-22-25(18)7-8-27-2/h3-5,11,15H,6-10,12H2,1-2H3
• InChIKey: HYBBOBIWGDJGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-(2-{2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}-2-oxoethyl)-8-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): -1.1995575
• LogD (pH = 7.4): -0.45658088
• Log P: -0.40528446
• 摩尔折射率: 115.0578 cm^3
• 极化性: 38.15985 Å^3
• 极化表面积: 99.67 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: 0.12
• LOG S: -3.42
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6