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

• ChemBase编号: 366140
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(nccc1)c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-8-17(26-22-13)10-15-11-25-12-18(15)21-19(24)14-4-2-5-16(9-14)23-7-3-6-20-23/h2-9,15,18H,10-12H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: JFKSGFUKLGKGSX-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3522499
• LogD (pH = 7.4): 1.3523117
• Log P: 1.3523124
• 摩尔折射率: 97.1823 cm^3
• 极化性: 36.76264 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.59
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5