1-phenyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione

• ChemBase编号: 438430
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c23-19(17-6-2-1-3-7-17)9-10-20(24)22-12-5-11-21(13-14-22)16-18-8-4-15-25-18/h1-4,6-8,15H,5,9-14,16H2
• InChIKey: QSRLLYZETNNDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione
• IUPAC传统名: 1-phenyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione
• 别名: 4-oxo-1-phenyl-4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-1-butanone

理论计算性质

JChem

• Acid pKa: 14.962997
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7497766
• LogD (pH = 7.4): 2.290207
• Log P: 2.5405993
• 摩尔折射率: 101.3877 cm^3
• 极化性: 39.04455 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6