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

• ChemBase编号: 732722
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-11-7-13(27-22-11)8-12-9-26-10-16(12)20-18(24)17-14-5-3-4-6-15(14)19(25)23(2)21-17/h3-7,12,16H,8-10H2,1-2H3,(H,20,24)/t12-,16+/m1/s1
• InChIKey: BJMGUHSYQRONGN-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxophthalazine-1-carboxamide
• 别名: 3-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.376441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65396416
• LogD (pH = 7.4): 0.6539654
• Log P: 0.6539695
• 摩尔折射率: 98.1943 cm^3
• 极化性: 36.465122 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4