5-methoxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 326496
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H18N2O3S/c1-21-14-8-17-12(6-13(14)19)16(20)18-7-10-9-22-15-5-3-2-4-11(10)15/h6,8-9H,2-5,7H2,1H3,(H,17,19)(H,18,20)
• InChIKey: YXZIWKXVWRDYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.28271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.273655
• LogD (pH = 7.4): 2.268342
• Log P: 2.2737234
• 摩尔折射率: 87.4979 cm^3
• 极化性: 32.126198 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4