1-(4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 459978
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(scc(c1)CN(Cc1occc1)CCN1CCOCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H24N2O3S/c1-15(21)18-11-16(14-24-18)12-20(13-17-3-2-8-23-17)5-4-19-6-9-22-10-7-19/h2-3,8,11,14H,4-7,9-10,12-13H2,1H3
• InChIKey: ICDUCEFFDQKQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913749
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7192275
• LogD (pH = 7.4): 1.8863117
• Log P: 1.9700353
• 摩尔折射率: 95.9905 cm^3
• 极化性: 36.945126 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.89
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8