2-[4-(2-methylpropyl)phenyl]-N-{2-[4-(2-methylpropyl)phenyl]propyl}propanimidamide hydrochloride

• ChemBase编号: 199150
• 分子式: C26H39ClN2
• 平均质量: 415.05426
• 单一同位素质量: 414.28017694
• SMILES: C(=N)(NCC(c1ccc(cc1)CC(C)C)C)C(c1ccc(cc1)CC(C)C)C.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)C(CNC(=N)C(c1ccc(cc1)CC(C)C)C)C)C.Cl
• InChI: InChI=1S/C26H38N2.ClH/c1-18(2)15-22-7-11-24(12-8-22)20(5)17-28-26(27)21(6)25-13-9-23(10-14-25)16-19(3)4;/h7-14,18-21H,15-17H2,1-6H3,(H2,27,28);1H
• InChIKey: FNBIIDZPEBUDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpropyl)phenyl]-N-{2-[4-(2-methylpropyl)phenyl]propyl}propanimidamide hydrochloride
• IUPAC传统名: 2-[4-(2-methylpropyl)phenyl]-N-{2-[4-(2-methylpropyl)phenyl]propyl}propanimidamide hydrochloride

登记号

• PubChem SID: 164255060
• PubChem CID: 52993862

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.0363183
• LogD (pH = 7.4): 5.039373
• Log P: 7.4517384
• 摩尔折射率: 132.5538 cm^3
• 极化性: 47.438698 Å^3
• 极化表面积: 35.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds