4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 349104
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: C1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O2/c17-13-4-2-12(3-5-13)11-20-6-1-7-21(9-8-20)15(22)14-10-18-16(23)19-14/h2-5,14H,1,6-11H2,(H2,18,19,23)
• InChIKey: JHHRFFZWZVLSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}imidazolidin-2-one
• 别名: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.305215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7599831
• LogD (pH = 7.4): -0.22739248
• Log P: 0.01659681
• 摩尔折射率: 84.157 cm^3
• 极化性: 32.080395 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3