N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 849769
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H20N4O4/c1-10-6-13(24-20-10)7-11-8-23-9-14(11)17-15(21)4-2-12-3-5-16(22)19-18-12/h3,5-6,11,14H,2,4,7-9H2,1H3,(H,17,21)(H,19,22)/t11-,14+/m1/s1
• InChIKey: KXEXOTPQNHGAKX-RISCZKNCSA-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-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83637893
• LogD (pH = 7.4): -0.8366732
• Log P: -0.83636963
• 摩尔折射率: 86.8371 cm^3
• 极化性: 32.41944 Å^3
• 极化表面积: 105.82 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: 2
• Log P: -1.52
• LOG S: -1.64
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6