2-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(piperidin-1-yl)benzamide

• ChemBase编号: 855213
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H26ClN3O3/c1-14-9-17(28-24-14)10-15-12-27-13-20(15)23-21(26)18-11-16(5-6-19(18)22)25-7-3-2-4-8-25/h5-6,9,11,15,20H,2-4,7-8,10,12-13H2,1H3,(H,23,26)/t15-,20+/m1/s1
• InChIKey: XSLKGSWUPNTFKR-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8197095
• LogD (pH = 7.4): 2.828831
• Log P: 2.8289487
• 摩尔折射率: 110.196 cm^3
• 极化性: 41.20817 Å^3
• 极化表面积: 67.6 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: 0.32
• LOG S: -3.73
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5