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

• ChemBase编号: 346583
• 分子式: C20H29FN2O2S
• 平均质量: 380.5198632
• 单一同位素质量: 380.1933774
• SMILES: N1(C(CN(C(=O)CSC(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(SCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN2O2S/c1-14(2)18-12-22(20(25)13-26-15(3)4)10-9-19(24)23(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3
• InChIKey: HUOFSNFTSJTDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9515913
• LogD (pH = 7.4): 2.9515915
• Log P: 2.9515915
• 摩尔折射率: 104.6793 cm^3
• 极化性: 40.524788 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6