N-[5-({4-[(4-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 709672
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CCN(Cc2sc(NC(=O)C)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCN(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-3-5-17(6-4-15)13-23-12-11-22(10-9-20(23)25)14-18-7-8-19(26-18)21-16(2)24/h3-8H,9-14H2,1-2H3,(H,21,24)
• InChIKey: HGPKUZUBYLGKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({4-[(4-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({4-[(4-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[4-(4-methylbenzyl)-5-oxo-1,4-diazepan-1-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0229477
• LogD (pH = 7.4): 2.4678445
• Log P: 2.6530054
• 摩尔折射率: 105.5979 cm^3
• 极化性: 40.12168 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5