5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 483288
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O3/c18-13-5-2-1-4-12(13)11-21-6-3-7-22(9-8-21)15(23)10-14-16(24)20-17(25)19-14/h1-2,4-5,14H,3,6-11H2,(H2,19,20,24,25)
• InChIKey: QCQPCNPSMUFPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.630505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7945824
• LogD (pH = 7.4): -0.31722653
• Log P: -0.108604245
• 摩尔折射率: 88.9355 cm^3
• 极化性: 34.036034 Å^3
• 极化表面积: 81.75 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: 0.01
• LOG S: -3.06
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4