N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide

• ChemBase编号: 334270
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)cocc1
• Canonical SMILES: O=C(c1ccoc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H33N3O3/c1-21-6-3-9-26(22(21)2)30-14-12-29(13-15-30)19-23-7-4-8-25(18-23)33-16-5-11-28-27(31)24-10-17-32-20-24/h3-4,6-10,17-18,20H,5,11-16,19H2,1-2H3,(H,28,31)
• InChIKey: MODOMVCMOQEHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.042472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3845885
• LogD (pH = 7.4): 4.0991883
• Log P: 4.598296
• 摩尔折射率: 133.1378 cm^3
• 极化性: 50.090202 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.54
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 9