N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 418265
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-4-7-16(11-22-13)26-12-17-9-19(24-27-17)20(25)23-10-14-5-6-15-8-18(14)21(15,2)3/h4,7,9,11,14-15,18H,5-6,8,10,12H2,1-3H3,(H,23,25)/t14-,15-,18-/m1/s1
• InChIKey: JPADAEXXRAMTHY-IIDMSEBBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.177059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3568394
• LogD (pH = 7.4): 2.5621083
• Log P: 2.5655518
• 摩尔折射率: 101.9537 cm^3
• 极化性: 39.105675 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6