N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 653405
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(C(=O)NC(CN2CCCCCC2)(C)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C17H28N2O2S/c1-17(2,13-19-10-6-4-5-7-11-19)18-16(20)15-9-8-14(22-15)12-21-3/h8-9H,4-7,10-13H2,1-3H3,(H,18,20)
• InChIKey: CPSKXFOMTHRGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-(2-azepan-1-yl-1,1-dimethylethyl)-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.123354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.088882744
• LogD (pH = 7.4): 1.5965519
• Log P: 2.9793906
• 摩尔折射率: 92.0933 cm^3
• 极化性: 35.419735 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.57
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6