4-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethoxy)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 721644
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: N1(C(CN(C(=O)COCCOC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCCOCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O4/c1-15(2)18-13-22(20(25)14-27-11-10-26-3)9-8-19(24)23(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,8-14H2,1-3H3
• InChIKey: UPBCZEIJFQLSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethoxy)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methoxyethoxy)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.800655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5510925
• LogD (pH = 7.4): 1.5510926
• Log P: 1.5510926
• 摩尔折射率: 100.4302 cm^3
• 极化性: 38.893787 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8