4-[(3-fluorophenyl)methyl]-1-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-5-one

• ChemBase编号: 613748
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1(C(=O)CCN(C(=O)CCc2sccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H21FN2O2S/c20-16-4-1-3-15(13-16)14-22-11-10-21(9-8-19(22)24)18(23)7-6-17-5-2-12-25-17/h1-5,12-13H,6-11,14H2
• InChIKey: BLAOWZSDKQYARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[3-(2-thienyl)propanoyl]-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): 2.6599092
• LogD (pH = 7.4): 2.6599092
• Log P: 2.6599092
• 摩尔折射率: 95.8857 cm^3
• 极化性: 36.52825 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5