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

• ChemBase编号: 786994
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(C(=O)NCCC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(F)cccc1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H22FN3O4/c1-12-8-14(27-23-12)9-13-10-26-11-17(13)22-18(24)6-7-21-19(25)15-4-2-3-5-16(15)20/h2-5,8,13,17H,6-7,9-11H2,1H3,(H,21,25)(H,22,24)/t13-,17+/m1/s1
• InChIKey: KDGOIHNXACYYBA-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 2-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

JChem

• Acid pKa: 13.213907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54092
• LogD (pH = 7.4): 0.5409247
• Log P: 0.5409254
• 摩尔折射率: 96.5399 cm^3
• 极化性: 36.19577 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.02
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7