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

• ChemBase编号: 522584
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2nccnc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1cnccn1
• InChI: InChI=1S/C16H20N4O3/c1-11-6-14(23-20-11)7-12-9-22-10-15(12)19-16(21)3-2-13-8-17-4-5-18-13/h4-6,8,12,15H,2-3,7,9-10H2,1H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: YRYVHNNIYKJBBV-DOMZBBRYSA-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-pyrazin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.491191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87021077
• LogD (pH = 7.4): -0.87020105
• Log P: -0.8702009
• 摩尔折射率: 82.7354 cm^3
• 极化性: 31.836021 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.77
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6