N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 185283
• 分子式: C30H37NO5
• 平均质量: 491.61848
• 单一同位素质量: 491.26717329
• SMILES: C(=O)(N(CCC(c1c(OC)cccc1)C1CC(OCC1)(C)C)Cc1ccc(cc1)OC)c1occc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccco1)CCC(c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H37NO5/c1-30(2)20-23(16-19-36-30)25(26-8-5-6-9-27(26)34-4)15-17-31(29(32)28-10-7-18-35-28)21-22-11-13-24(33-3)14-12-22/h5-14,18,23,25H,15-17,19-21H2,1-4H3
• InChIKey: IBRKOWZDJXRAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

登记号

• PubChem SID: 164241193
• PubChem CID: 3129823

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.091561
• LogD (pH = 7.4): 5.091561
• Log P: 5.091561
• 摩尔折射率: 141.1328 cm^3
• 极化性: 54.471188 Å^3
• 极化表面积: 61.14 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

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds