N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase编号: 491535
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: C(=O)(N1C(CC(=O)NCCc2ncc[nH]2)COCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Nc1ccccc1F)NCCc1ncc[nH]1
• InChI: InChI=1S/C18H22FN5O3/c19-14-3-1-2-4-15(14)23-18(26)24-9-10-27-12-13(24)11-17(25)22-6-5-16-20-7-8-21-16/h1-4,7-8,13H,5-6,9-12H2,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: IEUPGFFALGPFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• 别名: N-(2-fluorophenyl)-3-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}-2-oxoethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.382963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4334971
• LogD (pH = 7.4): 0.30633473
• Log P: 0.3566431
• 摩尔折射率: 97.4489 cm^3
• 极化性: 36.58496 Å^3
• 极化表面积: 99.35 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: -1.02
• LOG S: -2.38
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6