1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 515665
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O3/c1-14(2)17-11-24(19(27)13-25-12-18(26)22-20(25)28)9-3-8-23(17)10-15-4-6-16(21)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,26,28)
• InChIKey: XXFCSYREGQCKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.634824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6849858
• LogD (pH = 7.4): 0.08649044
• Log P: 0.810824
• 摩尔折射率: 102.8019 cm^3
• 极化性: 39.523354 Å^3
• 极化表面积: 72.96 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: 1.68
• LOG S: -3.48
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5