2-(2,5-dimethylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 634074
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H23N3O2/c1-12-7-8-13(2)15(10-12)23-14(3)18(22)20-17-11-19-16-6-4-5-9-21(16)17/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,20,22)
• InChIKey: GDUIZQXYVGUDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.841654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.645895
• LogD (pH = 7.4): 3.2838056
• Log P: 3.3126001
• 摩尔折射率: 90.5012 cm^3
• 极化性: 34.14604 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.19
• LOG S: -4.21
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4