1-(methoxymethyl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 855456
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(sc(cc1)CNC(=O)C1(COC)CCC1)c1ncccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C17H20N2O2S/c1-21-12-17(8-4-9-17)16(20)19-11-13-6-7-15(22-13)14-5-2-3-10-18-14/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: MNOYIRBBDADQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(5-pyridin-2-yl-2-thienyl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.258967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.782836
• LogD (pH = 7.4): 2.7855513
• Log P: 2.785586
• 摩尔折射率: 86.2836 cm^3
• 极化性: 34.944534 Å^3
• 极化表面积: 51.22 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: 2.52
• LOG S: -3.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6