N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 324543
• 分子式: C23H18FN5O3
• 平均质量: 431.4191232
• 单一同位素质量: 431.13936768
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(c3ncccn3)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H18FN5O3/c1-29-23(31)17-6-3-2-5-16(17)19(28-29)22(30)27-12-15-10-13-9-14(24)11-18(20(13)32-15)21-25-7-4-8-26-21/h2-9,11,15H,10,12H2,1H3,(H,27,30)
• InChIKey: KHHWGVXBZURCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.636803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6876273
• LogD (pH = 7.4): 2.6876354
• Log P: 2.6876378
• 摩尔折射率: 125.2306 cm^3
• 极化性: 43.132854 Å^3
• 极化表面积: 96.78 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: 2.04
• LOG S: -5.95
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 4