N-(4-fluorophenyl)-3-{[(6-methylpyridin-3-yl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 619695
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N1C(CC(=O)Nc2cnc(cc2)C)COCC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCOCC1CC(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H21FN4O3/c1-13-2-5-16(11-21-13)22-18(25)10-17-12-27-9-8-24(17)19(26)23-15-6-3-14(20)4-7-15/h2-7,11,17H,8-10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OJBZYUORKOPCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-3-{[(6-methylpyridin-3-yl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-3-{[(6-methylpyridin-3-yl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-(4-fluorophenyl)-3-{2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.860356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2570605
• LogD (pH = 7.4): 1.3700583
• Log P: 1.371727
• 摩尔折射率: 99.8481 cm^3
• 极化性: 36.904575 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4