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

• ChemBase编号: 479474
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(CN(C(=O)c2sccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccs1)C
• InChI: InChI=1S/C20H23FN2O2S/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3
• InChIKey: OXZDSKQDQSWFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(2-thienylcarbonyl)-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): 3.5392454
• LogD (pH = 7.4): 3.5392456
• Log P: 3.5392456
• 摩尔折射率: 100.4937 cm^3
• 极化性: 38.168503 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4