5-(methoxymethyl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 566767
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Oc2c(c3c(cc(cc3)c3cnccc3)cc2)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C25H22N2O4/c1-29-15-19-6-9-24(30-19)25(28)27-14-20-12-22-21-7-4-16(18-3-2-10-26-13-18)11-17(21)5-8-23(22)31-20/h2-11,13,20H,12,14-15H2,1H3,(H,27,28)
• InChIKey: CIPZQLGJBKJIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0069385
• LogD (pH = 7.4): 3.0655074
• Log P: 3.0663216
• 摩尔折射率: 116.8301 cm^3
• 极化性: 47.031685 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.29
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5