N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 201628
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: N(C(=O)CC)(Cc1occc1)CCC(C1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C21H35NO3/c1-6-20(23)22(15-18-8-7-12-24-18)11-9-19(16(2)3)17-10-13-25-21(4,5)14-17/h7-8,12,16-17,19H,6,9-11,13-15H2,1-5H3
• InChIKey: LSPWQLQHZZKYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-(furan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164257538
• PubChem CID: 5112314

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.851048
• LogD (pH = 7.4): 3.8510485
• Log P: 3.8510485
• 摩尔折射率: 101.2174 cm^3
• 极化性: 39.66618 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

• 分类: Derivatives & analogs of Natural Compounds