N-[(2S)-4-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl]acetamide

• ChemBase编号: 410607
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(noc2CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)NC(=O)C)C
• InChI: InChI=1S/C24H27N3O3/c1-15(2)13-21(25-16(3)28)24(29)27-12-11-22-20(14-27)23(26-30-22)19-10-6-8-17-7-4-5-9-18(17)19/h4-10,15,21H,11-14H2,1-3H3,(H,25,28)/t21-/m0/s1
• InChIKey: BACUGNPXIQBTDN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-methyl-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl]acetamide
• 别名: N-((1S)-3-methyl-1-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}butyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.648994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.977414
• LogD (pH = 7.4): 2.977412
• Log P: 2.9774141
• 摩尔折射率: 115.7968 cm^3
• 极化性: 46.729275 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.95
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4