2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide

• ChemBase编号: 828775
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: c1(C(=O)N)c(ccc(NC(=O)N(CC2(CO)CCOCC2)C)c1)F
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(c(c1)C(=O)N)F)C
• InChI: InChI=1S/C16H22FN3O4/c1-20(9-16(10-21)4-6-24-7-5-16)15(23)19-11-2-3-13(17)12(8-11)14(18)22/h2-3,8,21H,4-7,9-10H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: AGFJEPOPAYDLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide
• IUPAC传统名: 2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide
• 别名: 2-fluoro-5-({[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.429934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16287848
• LogD (pH = 7.4): -0.16287567
• Log P: -0.16287845
• 摩尔折射率: 88.1522 cm^3
• 极化性: 32.458424 Å^3
• 极化表面积: 104.89 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: 3
• Log P: -0.54
• LOG S: -2.52
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5