2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 400380
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)13-17-3-4-18(26-17)19(24)22-8-7-21(16(12-22)5-9-23)11-15-6-10-25-14-15/h3-4,6,10,14,16,23H,5,7-9,11-13H2,1-2H3
• InChIKey: XNFLMFSWWCRXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{5-[(dimethylamino)methyl]-2-furoyl}-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Log P: 0.3343458
• 摩尔折射率: 99.7449 cm^3
• 极化性: 37.87324 Å^3
• 极化表面积: 73.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4470012
• LogD (pH = 7.4): -0.07961068

Provided by Chembridge

• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 73.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1