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

• ChemBase编号: 855486
• 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)c2cscc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cscc1)C
• InChI: InChI=1S/C20H23FN2O2S/c1-14(2)18-12-22(20(25)16-8-10-26-13-16)9-7-19(24)23(18)11-15-3-5-17(21)6-4-15/h3-6,8,10,13-14,18H,7,9,11-12H2,1-2H3
• InChIKey: JSCOLLHWQUOGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(3-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): 3.406806
• LogD (pH = 7.4): 3.406806
• Log P: 3.4068062
• 摩尔折射率: 100.7096 cm^3
• 极化性: 38.16311 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: 2.97
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4