3-[(4-fluorophenyl)formamido]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 317028
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCNC(=O)c2ccc(cc2)F)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O4/c1-12-8-16(27-23-12)9-14-10-26-11-17(14)22-18(24)6-7-21-19(25)13-2-4-15(20)5-3-13/h2-5,8,14,17H,6-7,9-11H2,1H3,(H,21,25)(H,22,24)/t14-,17+/m1/s1
• InChIKey: NBMWOVKJBNPEDS-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 4-fluoro-N-[3-({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 93.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.090262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54091984
• LogD (pH = 7.4): 0.54092526
• Log P: 0.5409254
• 摩尔折射率: 96.5399 cm^3
• 极化性: 36.193695 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7