N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 609501
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C21H19FN4O3/c1-13-10-23-26(11-15-3-2-4-16(22)7-15)21(13)25-19(27)9-14-5-6-18-17(8-14)24-20(28)12-29-18/h2-8,10H,9,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: JKKPVUTZBUZDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.592215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.724351
• LogD (pH = 7.4): 2.7243843
• Log P: 2.7244117
• 摩尔折射率: 118.4369 cm^3
• 极化性: 39.269585 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5