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

• ChemBase编号: 403520
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H30N2O3/c1-22(18-30-29(32)27-13-11-26(12-14-27)25-8-4-3-5-9-25)34-28-10-6-7-23(17-28)19-31(2)20-24-15-16-33-21-24/h3-17,21-22H,18-20H2,1-2H3,(H,30,32)
• InChIKey: NXZMJBHRECFTOF-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]-4-phenylbenzamide
• IUPAC传统名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-phenylbenzamide
• 别名: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.884303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2731729
• LogD (pH = 7.4): 5.0066047
• Log P: 5.5615277
• 摩尔折射率: 135.809 cm^3
• 极化性: 53.4562 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.44
• LOG S: -5.64
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 10