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

• ChemBase编号: 844003
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)COc2ccc(CN(C(c3occc3)C)C)cc2)CCOCC1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N2O4/c1-16(19-4-3-11-25-19)21(2)14-17-5-7-18(8-6-17)26-15-20(23)22-9-12-24-13-10-22/h3-8,11,16H,9-10,12-15H2,1-2H3
• InChIKey: HVLLJAYRCHQWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(2-furyl)-N-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7710085
• LogD (pH = 7.4): 1.0031
• Log P: 1.8581585
• 摩尔折射率: 99.2609 cm^3
• 极化性: 38.576385 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7