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

• ChemBase编号: 607748
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CCN(Cc2sc(NC(=O)C)cc2)CC1)CC1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-15(23)20-18-8-7-17(25-18)14-21-10-9-19(24)22(12-11-21)13-16-5-3-2-4-6-16/h7-8,16H,2-6,9-14H2,1H3,(H,20,23)
• InChIKey: TURYPLGGDZFELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9581527
• LogD (pH = 7.4): 2.3644667
• Log P: 2.5293941
• 摩尔折射率: 101.6891 cm^3
• 极化性: 39.094917 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: 3.25
• LOG S: -2.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5