N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

• ChemBase编号: 189296
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C.Cl
• InChI: InChI=1S/C17H21N3O3.ClH/c1-19(2)10-8-18-16(22)13-15(21)12-7-3-5-11-6-4-9-20(14(11)12)17(13)23;/h3,5,7,21H,4,6,8-10H2,1-2H3,(H,18,22);1H
• InChIKey: FKXHKZVBERNQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

登记号

• PubChem SID: 164245206
• PubChem CID: 56684075

理论计算性质

• Acid pKa: 6.4296417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.456577
• LogD (pH = 7.4): -1.6101091
• Log P: -1.6509138
• 摩尔折射率: 89.0103 cm^3
• 极化性: 33.506092 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 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