N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 197742
• 分子式: C26H43NO3
• 平均质量: 417.62452
• 单一同位素质量: 417.32429424
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)C(C)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C26H43NO3/c1-8-25(28)27(18-21-9-11-23(12-10-21)30-20(4)5)15-13-24(19(2)3)22-14-16-29-26(6,7)17-22/h9-12,19-20,22,24H,8,13-18H2,1-7H3
• InChIKey: FCOZMFBWWWZEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164253652
• PubChem CID: 4341347

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4065127
• LogD (pH = 7.4): 5.4065137
• Log P: 5.4065137
• 摩尔折射率: 124.4571 cm^3
• 极化性: 49.01399 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds