6-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 372002
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-21-10-13-5-4-7-15(19-13)17(20)18-9-12-11-22-16-8-3-2-6-14(12)16/h4-5,7,11H,2-3,6,8-10H2,1H3,(H,18,20)
• InChIKey: BVBMJUAIOZBSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.377382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2625966
• LogD (pH = 7.4): 3.2625973
• Log P: 3.2625973
• 摩尔折射率: 87.6878 cm^3
• 极化性: 33.20843 Å^3
• 极化表面积: 51.22 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: 2.97
• LOG S: -4.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5