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

• ChemBase编号: 630152
• 分子式: C24H22N2O2
• 平均质量: 370.44368
• 单一同位素质量: 370.16812795
• SMILES: c12c(OC(C2)CNC(=O)C2=CCCC2)ccc2c1ccc(c2)c1cnccc1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C24H22N2O2/c27-24(16-4-1-2-5-16)26-15-20-13-22-21-9-7-17(19-6-3-11-25-14-19)12-18(21)8-10-23(22)28-20/h3-4,6-12,14,20H,1-2,5,13,15H2,(H,26,27)
• InChIKey: DBCDQOQTHJUOBN-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}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.60617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8160596
• LogD (pH = 7.4): 3.87463
• Log P: 3.875444
• 摩尔折射率: 109.8012 cm^3
• 极化性: 44.734398 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.58
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4