N-{1-[4-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}-2-(3-fluorophenyl)acetamide

• ChemBase编号: 316588
• 分子式: C26H21FN4O3
• 平均质量: 456.4683432
• 单一同位素质量: 456.15976877
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)cc2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCOc2c1cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C26H21FN4O3/c27-20-5-3-4-18(14-20)15-25(32)29-21-16-28-31(17-21)22-10-8-19(9-11-22)26(33)30-12-13-34-24-7-2-1-6-23(24)30/h1-11,14,16-17H,12-13,15H2,(H,29,32)
• InChIKey: KGSZXHKWSVNRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-{1-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]pyrazol-4-yl}-2-(3-fluorophenyl)acetamide
• 别名: N-{1-[4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylcarbonyl)phenyl]-1H-pyrazol-4-yl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.66505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.900562
• LogD (pH = 7.4): 3.9005487
• Log P: 3.900571
• 摩尔折射率: 127.3646 cm^3
• 极化性: 47.776543 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5