N-(furan-2-ylmethyl)-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}acetamide

• ChemBase编号: 194008
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: N(C(=O)C)(Cc1occc1)CCC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCN(C(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C22H31NO3/c1-16(2)22(19-8-10-20(11-9-19)26-17(3)4)12-13-23(18(5)24)15-21-7-6-14-25-21/h6-11,14,16-17,22H,12-13,15H2,1-5H3
• InChIKey: FCSOJFQFZBGOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]acetamide

登记号

• PubChem SID: 164249918
• PubChem CID: 3843221

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2938046
• LogD (pH = 7.4): 4.293805
• Log P: 4.293805
• 摩尔折射率: 104.5602 cm^3
• 极化性: 40.76612 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 9
• 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