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

• ChemBase编号: 535900
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23FN4O2/c1-20-12-15(19-17(20)24)16(23)22-8-2-7-21(9-10-22)11-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,24)
• InChIKey: QRAASPKKVDDMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.536307
• LogD (pH = 7.4): -0.0037162106
• Log P: 0.24027288
• 摩尔折射率: 89.0537 cm^3
• 极化性: 33.9112 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.95
• LOG S: -2.45
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3