2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 502566
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2c(cc(cc2)F)C)COC1
• Canonical SMILES: O=C(Cc1ccc(cc1C)F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H21FN2O3/c1-11-5-15(19)4-3-13(11)8-18(22)20-17-10-23-9-14(17)7-16-6-12(2)21-24-16/h3-6,14,17H,7-10H2,1-2H3,(H,20,22)/t14-,17+/m1/s1
• InChIKey: QRCOWMFNCZTQGP-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.295266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9027773
• LogD (pH = 7.4): 1.9027826
• Log P: 1.9027827
• 摩尔折射率: 88.1296 cm^3
• 极化性: 33.209927 Å^3
• 极化表面积: 64.36 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: 1.26
• LOG S: -2.7
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5