N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(propan-2-yl)oxane-4-carboxamide

• ChemBase编号: 588366
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1=C(CC(O1)CNC(=O)C1CC(OCC1)C(C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCOC(C1)C(C)C)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c1-13(2)19-10-15(6-7-25-19)20(24)22-12-18-11-17(23-26-18)9-14-4-3-5-16(21)8-14/h3-5,8,13,15,18-19H,6-7,9-12H2,1-2H3,(H,22,24)
• InChIKey: PTBSFHSXXDPVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(propan-2-yl)oxane-4-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-isopropyloxane-4-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-isopropyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9861145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.212834
• LogD (pH = 7.4): 3.2157722
• Log P: 3.2158098
• 摩尔折射率: 96.8063 cm^3
• 极化性: 37.65738 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.93
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5