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

• ChemBase编号: 394810
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: O1C(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H37N3O3/c1-23-8-5-12-28(24(23)2)34-17-15-33(16-18-34)22-25-9-6-11-27(20-25)36-19-7-14-32-31(35)30-21-26-10-3-4-13-29(26)37-30/h3-6,8-13,20,30H,7,14-19,21-22H2,1-2H3,(H,32,35)
• InChIKey: CKIDLCHWTIRVPU-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]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.801902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.158917
• LogD (pH = 7.4): 4.8735166
• Log P: 5.372625
• 摩尔折射率: 148.9709 cm^3
• 极化性: 57.080406 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.38
• LOG S: -6.5
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9