N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylpropanamide

• ChemBase编号: 445303
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)C(C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)20(23)21-11-16(3)25-19-7-5-6-17(10-19)12-22(4)13-18-8-9-24-14-18/h5-10,14-16H,11-13H2,1-4H3,(H,21,23)
• InChIKey: JTDGYLXENLVVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylpropanamide
• IUPAC传统名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylpropanamide
• 别名: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylpropanamide

理论计算性质

JChem

• 摩尔折射率: 99.2037 cm^3
• 极化性: 38.60482 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.688091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0152951
• LogD (pH = 7.4): 2.7487268
• Log P: 3.30365

Provided by Chembridge

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.28