3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]-N-(furan-2-carbonyl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 200427
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: N(C(=O)c1occc1)(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccco1)C(=O)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C26H35NO5/c1-19(2)26(14-16-32-25(3,4)18-26)13-12-23(28)27(24(29)22-7-6-15-31-22)17-20-8-10-21(30-5)11-9-20/h6-11,15,19H,12-14,16-18H2,1-5H3
• InChIKey: HFCXICIWIFMKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]-N-(furan-2-carbonyl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-(furan-2-carbonyl)-3-(4-isopropyl-2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164256337
• PubChem CID: 3731683

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4461813
• LogD (pH = 7.4): 4.4461813
• Log P: 4.4461813
• 摩尔折射率: 123.6742 cm^3
• 极化性: 47.96447 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds