N-(furan-2-ylmethyl)-N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}propanamide

• ChemBase编号: 194463
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H35NO3/c1-5-24(27)26(18-22-7-6-15-28-22)14-12-25(21-10-8-20(4)9-11-21)13-16-29-23(17-25)19(2)3/h6-11,15,19,23H,5,12-14,16-18H2,1-4H3
• InChIKey: PRWRSYXOTWOYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}propanamide

登记号

• PubChem SID: 164250373
• PubChem CID: 4322966

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9420633
• LogD (pH = 7.4): 4.942064
• Log P: 4.942064
• 摩尔折射率: 116.8869 cm^3
• 极化性: 45.503315 Å^3
• 极化表面积: 42.68 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

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