1-methyl-N-(3-{5-methyl-4-[(thiophen-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)piperidine-3-carboxamide

• ChemBase编号: 449046
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: n1c(oc(c1CNC(=O)c1sccc1)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccs1
• InChI: InChI=1S/C23H26N4O3S/c1-15-19(13-24-22(29)20-9-5-11-31-20)26-23(30-15)16-6-3-8-18(12-16)25-21(28)17-7-4-10-27(2)14-17/h3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: ABNYDIRHNBRNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-{5-methyl-4-[(thiophen-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(3-{5-methyl-4-[(thiophen-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)piperidine-3-carboxamide
• 别名: 1-methyl-N-[3-(5-methyl-4-{[(2-thienylcarbonyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.460528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3699321
• LogD (pH = 7.4): 1.2396172
• Log P: 2.8128552
• 摩尔折射率: 132.4094 cm^3
• 极化性: 46.18112 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.68
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6