N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

• ChemBase编号: 506445
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H31FN4O3/c1-26(2)19-27(13-15-35-26,20-8-4-3-5-9-20)12-14-29-24(33)18-32-17-21(16-30-32)31-25(34)22-10-6-7-11-23(22)28/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: TYQVDGDVUHRZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
• IUPAC传统名: N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-fluorobenzamide
• 别名: N-[1-(2-{[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.037574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.449797
• LogD (pH = 7.4): 3.449813
• Log P: 3.4498138
• 摩尔折射率: 145.1134 cm^3
• 极化性: 50.43817 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.33
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8