N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 188929
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: N(C(=O)CC)(CCC(c1occc1)c1ccc(cc1)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C27H33NO3/c1-5-27(29)28(19-22-10-14-24(15-11-22)31-20(2)3)17-16-25(26-7-6-18-30-26)23-12-8-21(4)9-13-23/h6-15,18,20,25H,5,16-17,19H2,1-4H3
• InChIKey: HWMUEILJSOTNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164244839
• PubChem CID: 3589095

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.832024
• LogD (pH = 7.4): 5.832025
• Log P: 5.832025
• 摩尔折射率: 125.2507 cm^3
• 极化性: 48.4527 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds