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

• ChemBase编号: 785402
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCn2nccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1cccn1
• InChI: InChI=1S/C15H20N4O3/c1-11-7-13(22-18-11)8-12-9-21-10-14(12)17-15(20)3-6-19-5-2-4-16-19/h2,4-5,7,12,14H,3,6,8-10H2,1H3,(H,17,20)/t12-,14+/m1/s1
• InChIKey: CZLZXCKLAWZJFR-OCCSQVGLSA-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)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(pyrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.710259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24837306
• LogD (pH = 7.4): -0.24823463
• Log P: -0.24823284
• 摩尔折射率: 91.2518 cm^3
• 极化性: 30.44758 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.23
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6