7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride

• ChemBase编号: 181287
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: [n+]1(c(c2[nH]c3c(c2cc1)ccc(c3)OC)C)CC(=O)N1CCOCC1.[Cl-]
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2cc[n+](c1C)CC(=O)N1CCOCC1.[Cl-]
• InChI: InChI=1S/C19H21N3O3.ClH/c1-13-19-16(15-4-3-14(24-2)11-17(15)20-19)5-6-22(13)12-18(23)21-7-9-25-10-8-21;/h3-6,11H,7-10,12H2,1-2H3;1H
• InChIKey: ZWSWOEWZICNMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride
• IUPAC传统名: 7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride

登记号

• PubChem SID: 164237197
• PubChem CID: 44660281

理论计算性质

• Acid pKa: 11.549088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6624134
• LogD (pH = 7.4): -3.66244
• Log P: -3.6624131
• 摩尔折射率: 95.5496 cm^3
• 极化性: 38.899944 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Rare Derivatives of Natural Compounds