N-[2-methoxy-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]-3-methylbutanamide

• ChemBase编号: 592433
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12n(c(cn1)CC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC)cccc2C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H26N4O3/c1-14(2)10-20(27)25-18-8-7-16(11-19(18)29-4)24-21(28)12-17-13-23-22-15(3)6-5-9-26(17)22/h5-9,11,13-14H,10,12H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: NFZYDJDRGVEREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]-3-methylbutanamide
• IUPAC传统名: N-[2-methoxy-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)phenyl]-3-methylbutanamide
• 别名: N-(2-methoxy-4-{[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]amino}phenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.527765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9829292
• LogD (pH = 7.4): 2.7258897
• Log P: 2.7771847
• 摩尔折射率: 115.5427 cm^3
• 极化性: 42.447536 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7