N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 481634
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-12-7-15(28-23-12)8-14-10-27-11-18(14)21-19(25)9-24-20(26)17-6-4-3-5-16(17)13(2)22-24/h3-7,14,18H,8-11H2,1-2H3,(H,21,25)/t14-,18+/m1/s1
• InChIKey: ILWIDKDBIGVFRL-KDOFPFPSSA-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]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.118703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17235339
• LogD (pH = 7.4): 0.17235792
• Log P: 0.17235872
• 摩尔折射率: 102.484 cm^3
• 极化性: 38.300655 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.92
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5