2-(3-methoxyphenyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidine

• ChemBase编号: 491916
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n2c(nc1C)cccc2)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H21N3O/c1-14-18(22-10-4-3-8-19(22)20-14)13-21-11-9-17(21)15-6-5-7-16(12-15)23-2/h3-8,10,12,17H,9,11,13H2,1-2H3
• InChIKey: ZDSIWYWUEXNWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidine
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.038068388
• LogD (pH = 7.4): 1.8612239
• Log P: 2.267321
• 摩尔折射率: 92.5905 cm^3
• 极化性: 35.333893 Å^3
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.51
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 4