N-[3-(diethylamino)propyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

• ChemBase编号: 191431
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)CC.Cl
• InChI: InChI=1S/C19H25N3O3.ClH/c1-3-21(4-2)11-6-10-20-18(24)15-17(23)14-8-5-7-13-9-12-22(16(13)14)19(15)25;/h5,7-8,23H,3-4,6,9-12H2,1-2H3,(H,20,24);1H
• InChIKey: KLNBJLYUBLGMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride
• IUPAC传统名: N-[3-(diethylamino)propyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

登记号

• PubChem SID: 164247341
• PubChem CID: 56684089

理论计算性质

• Acid pKa: 6.2875676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2477806
• LogD (pH = 7.4): -1.5067291
• Log P: -1.4875412
• 摩尔折射率: 98.7719 cm^3
• 极化性: 37.183197 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 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: Derivatives & analogs of Natural Compounds