2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride

• ChemBase编号: 199758
• 分子式: C19H31ClN2O2
• 平均质量: 354.91464
• 单一同位素质量: 354.20740592
• SMILES: C(=O)(Nc1c2OC(Cc2ccc1)C)C(N(CC)CC)CCCC.Cl
• Canonical SMILES: CCCCC(C(=O)Nc1cccc2c1OC(C2)C)N(CC)CC.Cl
• InChI: InChI=1S/C19H30N2O2.ClH/c1-5-8-12-17(21(6-2)7-3)19(22)20-16-11-9-10-15-13-14(4)23-18(15)16;/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,20,22);1H
• InChIKey: GRRZUWLEWKBXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride
• IUPAC传统名: 2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride

登记号

• PubChem SID: 164255668
• PubChem CID: 13757642

理论计算性质

• Acid pKa: 11.89857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.422488
• LogD (pH = 7.4): 3.196028
• Log P: 4.095287
• 摩尔折射率: 96.2587 cm^3
• 极化性: 36.8651 Å^3
• 极化表面积: 41.57 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds