N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide

• ChemBase编号: 548956
• 分子式: C19H29FN4O3
• 平均质量: 380.4569632
• 单一同位素质量: 380.22236903
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCC2(N(C)C)CCOCC2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H29FN4O3/c1-13(2)17(25)23-16-11-14(5-6-15(16)20)22-18(26)21-12-19(24(3)4)7-9-27-10-8-19/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,25)(H2,21,22,26)
• InChIKey: QNWGEXBQEIMPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide
• IUPAC传统名: N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide
• 别名: N-(5-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}-2-fluorophenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.748884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6213413
• LogD (pH = 7.4): -0.07968252
• Log P: 1.6286205
• 摩尔折射率: 105.1594 cm^3
• 极化性: 38.99643 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6