2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1-benzofuran-7-carboxamide

• ChemBase编号: 534383
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N2O2S/c1-14-13-15-3-2-4-18(19(15)24-14)20(23)21-16-5-9-22(10-6-16)17-7-11-25-12-8-17/h2-4,13,16-17H,5-12H2,1H3,(H,21,23)
• InChIKey: QTWYVTIUOIKKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1-benzofuran-7-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1-benzofuran-7-carboxamide
• 别名: 2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.486402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0575447
• LogD (pH = 7.4): 0.33474052
• Log P: 2.2857132
• 摩尔折射率: 103.9281 cm^3
• 极化性: 40.858757 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3