5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide

• ChemBase编号: 440582
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)c2cnccc2)CC(NC(=O)c2oc(cc2)CSC)CCCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC1CCCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-26-13-16-7-8-17(25-16)18(23)21-15-6-2-3-10-22(12-15)19(24)14-5-4-9-20-11-14/h4-5,7-9,11,15H,2-3,6,10,12-13H2,1H3,(H,21,23)
• InChIKey: IYPKNPOUUWBPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[1-(pyridin-3-ylcarbonyl)azepan-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5301657
• LogD (pH = 7.4): 1.5350426
• Log P: 1.5351053
• 摩尔折射率: 102.5671 cm^3
• 极化性: 38.655426 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5