N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 383473
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(o1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-21-9-11-23(12-10-21)15-17-7-8-19(25-17)20(24)22(2)14-16-5-4-6-18(13-16)26-3/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: WYAVBRURLDHHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[3-(methylthio)benzyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19871756
• LogD (pH = 7.4): 1.9077971
• Log P: 2.3926926
• 摩尔折射率: 109.1625 cm^3
• 极化性: 41.55949 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6