N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 767631
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C19H24N2O2S/c1-20(13-15-6-5-7-17(12-15)24-2)19(22)18-9-8-16(23-18)14-21-10-3-4-11-21/h5-9,12H,3-4,10-11,13-14H2,1-2H3
• InChIKey: CGQYLLOVJURRNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.58188325
• LogD (pH = 7.4): 2.3317688
• Log P: 2.9513705
• 摩尔折射率: 100.6534 cm^3
• 极化性: 38.19059 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6