N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 687277
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H24N2O3S/c1-20(12-15-4-3-5-18(10-15)25-2)19(22)16-11-17(24-14-16)13-21-6-8-23-9-7-21/h3-5,10-11,14H,6-9,12-13H2,1-2H3
• InChIKey: DKOMXWAKQUHMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0770993
• LogD (pH = 7.4): 2.4008925
• Log P: 2.4070714
• 摩尔折射率: 102.3094 cm^3
• 极化性: 38.883385 Å^3
• 极化表面积: 45.92 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: 1.46
• LOG S: -3.08
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6