N-(furan-2-ylmethyl)-2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 193974
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCc1occc1)c1ccc(cc1)C
• Canonical SMILES: O=C(CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)NCc1ccco1
• InChI: InChI=1S/C22H29NO3/c1-16(2)20-13-22(10-12-26-20,18-8-6-17(3)7-9-18)14-21(24)23-15-19-5-4-11-25-19/h4-9,11,16,20H,10,12-15H2,1-3H3,(H,23,24)
• InChIKey: GKUGLSVBBRHENY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249884
• PubChem CID: 3770763

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.132715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8390567
• LogD (pH = 7.4): 3.8390574
• Log P: 3.8390574
• 摩尔折射率: 102.7176 cm^3
• 极化性: 39.974663 Å^3
• 极化表面积: 51.47 Å^2

分子性质

产品相关信息

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