2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride

• ChemBase编号: 183452
• 分子式: C20H30ClNO4
• 平均质量: 383.9095
• 单一同位素质量: 383.18633613
• SMILES: C1(c2cc3c(OCCO3)cc2)(C(=O)OCCN(CC)CC)CCCC1.Cl
• Canonical SMILES: CCN(CCOC(=O)C1(CCCC1)c1ccc2c(c1)OCCO2)CC.Cl
• InChI: InChI=1S/C20H29NO4.ClH/c1-3-21(4-2)11-12-25-19(22)20(9-5-6-10-20)16-7-8-17-18(15-16)24-14-13-23-17;/h7-8,15H,3-6,9-14H2,1-2H3;1H
• InChIKey: MIDNEZCHGLYOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride
• IUPAC传统名: 2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride

登记号

• PubChem SID: 164239362
• PubChem CID: 45927031

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34630018
• LogD (pH = 7.4): 1.9578696
• Log P: 3.526693
• 摩尔折射率: 97.0837 cm^3
• 极化性: 38.293922 Å^3
• 极化表面积: 48.0 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