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

• ChemBase编号: 325868
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: n1c(oc(c1CNC(=O)C12CC3CC(C1)CC(C2)C3)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C28H30N4O3/c1-17-24(16-30-27(34)28-12-18-9-19(13-28)11-20(10-18)14-28)32-26(35-17)21-4-6-23(7-5-21)31-25(33)22-3-2-8-29-15-22/h2-8,15,18-20H,9-14,16H2,1H3,(H,30,34)(H,31,33)
• InChIKey: UZUFFLVEAQYLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(adamantan-1-ylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(4-{4-[(adamantan-1-ylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• 别名: N-[4-(4-{[(1-adamantylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.609693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6389399
• LogD (pH = 7.4): 3.6428375
• Log P: 3.64289
• 摩尔折射率: 143.5349 cm^3
• 极化性: 51.176575 Å^3
• 极化表面积: 97.12 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: 3.42
• LOG S: -6.41
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6