N-[5-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 832796
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: N1(C(=O)CCN(Cc2sc(NC(=O)C)cc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O2S/c1-14(24)21-18-6-5-17(26-18)13-22-8-7-19(25)23(10-9-22)12-15-3-2-4-16(20)11-15/h2-6,11H,7-10,12-13H2,1H3,(H,21,24)
• InChIKey: DCUQYUZJPPZGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[4-(3-chlorobenzyl)-5-oxo-1,4-diazepan-1-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.175735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1736056
• LogD (pH = 7.4): 2.5791006
• Log P: 2.7436287
• 摩尔折射率: 105.3615 cm^3
• 极化性: 40.247257 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5