2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 784867
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCC1(c2cc(F)ccc2)CCOCC1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O4/c1-22-15(17(25)23(2)18(22)26)11-16(24)21-12-19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: SENRMRKCAPWTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.136406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.417111
• LogD (pH = 7.4): 0.41711098
• Log P: 0.41711104
• 摩尔折射率: 96.0907 cm^3
• 极化性: 36.900967 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5