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

• ChemBase编号: 502216
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-6-15(27-22-12)7-14-10-26-11-17(14)21-18(24)9-23-19(25)16-5-3-2-4-13(16)8-20-23/h2-6,8,14,17H,7,9-11H2,1H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: SGDMQYORUURJQO-PBHICJAKSA-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-(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-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.055715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32720822
• LogD (pH = 7.4): 0.32721263
• Log P: 0.32721353
• 摩尔折射率: 98.6652 cm^3
• 极化性: 36.471306 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: -0.31
• LOG S: -2.93
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5