2-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 594625
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(C(=O)N)cccn2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccc1C(=O)N)c1ccccc1C
• InChI: InChI=1S/C22H25N5O2/c1-15-6-3-4-7-17(15)22-25-19(16(2)29-22)14-26-10-12-27(13-11-26)21-18(20(23)28)8-5-9-24-21/h3-9H,10-14H2,1-2H3,(H2,23,28)
• InChIKey: FZCJDCLMFRYPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5600371
• LogD (pH = 7.4): 2.5859764
• Log P: 2.641424
• 摩尔折射率: 123.864 cm^3
• 极化性: 42.784008 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5