N-[(2-fluorophenyl)methyl]-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 198200
• 分子式: C29H34FNO4
• 平均质量: 479.5829632
• 单一同位素质量: 479.24718679
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCC1(c2c(OC)cccc2)CC(OCC1)C(C)C)c1occc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CCN(C(=O)c1ccco1)Cc1ccccc1F
• InChI: InChI=1S/C29H34FNO4/c1-21(2)27-19-29(15-18-35-27,23-10-5-7-12-25(23)33-3)14-16-31(28(32)26-13-8-17-34-26)20-22-9-4-6-11-24(22)30/h4-13,17,21,27H,14-16,18-20H2,1-3H3
• InChIKey: NRDWLAYVYLYNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-{2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl}furan-2-carboxamide

登记号

• PubChem SID: 164254110
• PubChem CID: 4442322

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.567312
• LogD (pH = 7.4): 5.567312
• Log P: 5.567312
• 摩尔折射率: 134.5689 cm^3
• 极化性: 51.610516 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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