N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 411020
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(C(=O)N(Cc2nccnc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C13H15N3O2S/c1-16(8-10-7-14-5-6-15-10)13(17)12-4-3-11(18-12)9-19-2/h3-7H,8-9H2,1-2H3
• InChIKey: OCBDFBXVDQVWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-(pyrazin-2-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-(pyrazin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33720466
• LogD (pH = 7.4): 0.3372075
• Log P: 0.33720756
• 摩尔折射率: 74.6243 cm^3
• 极化性: 28.284256 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.03
• LOG S: -2.56
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5