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

• ChemBase编号: 531692
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C3CN(CCC3)C)cc2)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H28N2O3S/c1-16(29)24-9-10-25(32-24)18-5-7-21-17(12-18)6-8-23-22(21)13-20(31-23)14-27-26(30)19-4-3-11-28(2)15-19/h5-10,12,19-20H,3-4,11,13-15H2,1-2H3,(H,27,30)
• InChIKey: IRTIBLFLQOHNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.915394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40147543
• LogD (pH = 7.4): 1.90107
• Log P: 3.6835632
• 摩尔折射率: 127.1301 cm^3
• 极化性: 51.576878 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5