{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 403291
• 分子式: C22H21ClN4O3
• 平均质量: 424.88014
• 单一同位素质量: 424.13021823
• SMILES: c1(nc(c(o1)C)CN(Cc1n2c(nc1C)cccc2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H21ClN4O3/c1-13-18(27-7-5-4-6-21(27)24-13)11-26(3)10-17-14(2)30-22(25-17)15-8-19-20(9-16(15)23)29-12-28-19/h4-9H,10-12H2,1-3H3
• InChIKey: IREQFWMSHBCYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3897802
• LogD (pH = 7.4): 2.8299716
• Log P: 2.9517636
• 摩尔折射率: 124.5709 cm^3
• 极化性: 44.073032 Å^3
• 极化表面积: 65.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.09
• 极化表面积: 65.03 Å^2
• 可自由旋转的化学键: 5