N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]pent-4-enamide

• ChemBase编号: 448480
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(cocc1)CN(Cc1cc(OC(CNC(=O)CCC=C)C)ccc1)C
• Canonical SMILES: C=CCCC(=O)NCC(Oc1cccc(c1)CN(Cc1cocc1)C)C
• InChI: InChI=1S/C21H28N2O3/c1-4-5-9-21(24)22-13-17(2)26-20-8-6-7-18(12-20)14-23(3)15-19-10-11-25-16-19/h4,6-8,10-12,16-17H,1,5,9,13-15H2,2-3H3,(H,22,24)
• InChIKey: CWLYLEBVUFXQNI-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]pent-4-enamide
• IUPAC传统名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]pent-4-enamide
• 别名: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.7405205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0574583
• LogD (pH = 7.4): 2.79089
• Log P: 3.345813
• 摩尔折射率: 103.8753 cm^3
• 极化性: 40.20676 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.7
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 11