2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 447282
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCC2CN(CCOC2)C)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCC1COCCN(C1)C
• InChI: InChI=1S/C16H23FN4O3/c1-18-15(22)13-7-12(3-4-14(13)17)20-16(23)19-8-11-9-21(2)5-6-24-10-11/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: UZHQZZCDPVRIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide
• 别名: 2-fluoro-N-methyl-5-[({[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.754204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4102275
• LogD (pH = 7.4): -0.63718253
• Log P: 0.17203493
• 摩尔折射率: 90.3369 cm^3
• 极化性: 33.311386 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4