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

• ChemBase编号: 352535
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(OC(C2)CNC(=O)C2OCCC2)ccc2c1ccc(c2)c1cnccc1
• Canonical SMILES: O=C(C1CCCO1)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C23H22N2O3/c26-23(22-4-2-10-27-22)25-14-18-12-20-19-7-5-15(17-3-1-9-24-13-17)11-16(19)6-8-21(20)28-18/h1,3,5-9,11,13,18,22H,2,4,10,12,14H2,(H,25,26)
• InChIKey: TZWOUNUAMDMXHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.140216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7403717
• LogD (pH = 7.4): 2.798941
• Log P: 2.7997549
• 摩尔折射率: 106.0638 cm^3
• 极化性: 43.769497 Å^3
• 极化表面积: 60.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.66
• 极化表面积: 60.45 Å^2