4-[(2-fluorophenyl)methyl]-1-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-5-one

• ChemBase编号: 552836
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(=O)CCN(C(=O)CCCc2sccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1F)CCCc1cccs1
• InChI: InChI=1S/C20H23FN2O2S/c21-18-8-2-1-5-16(18)15-23-13-12-22(11-10-20(23)25)19(24)9-3-6-17-7-4-14-26-17/h1-2,4-5,7-8,14H,3,6,9-13,15H2
• InChIKey: FMIDYMMTTMJBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[4-(2-thienyl)butanoyl]-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): 3.104478
• LogD (pH = 7.4): 3.104478
• Log P: 3.104478
• 摩尔折射率: 100.4867 cm^3
• 极化性: 38.361614 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: 3.02
• LOG S: -3.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6