N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]furan-2-carboxamide

• ChemBase编号: 862243
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c1(C(=O)NCCOc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)occc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1ccco1
• InChI: InChI=1S/C26H26N2O3/c1-28(19-22-8-4-7-21-6-2-3-9-24(21)22)18-20-11-13-23(14-12-20)30-17-15-27-26(29)25-10-5-16-31-25/h2-14,16H,15,17-19H2,1H3,(H,27,29)
• InChIKey: YNNLYUMNJKFBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]furan-2-carboxamide
• 别名: N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.998234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1788985
• LogD (pH = 7.4): 2.745036
• Log P: 4.407205
• 摩尔折射率: 122.5817 cm^3
• 极化性: 48.161896 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.99
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9