N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]furan-3-carboxamide

• ChemBase编号: 378012
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N(CCSc2ccccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)CCSc1ccccc1
• InChI: InChI=1S/C19H24N2O3S/c1-20(9-12-25-18-5-3-2-4-6-18)19(22)16-13-17(24-15-16)14-21-7-10-23-11-8-21/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: HFDBIIUCAXZBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]furan-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-[2-(phenylthio)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8944978
• LogD (pH = 7.4): 2.2184503
• Log P: 2.2246337
• 摩尔折射率: 101.989 cm^3
• 极化性: 38.888786 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.26
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7