9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride

• ChemBase编号: 200073
• 分子式: C21H23ClN2O
• 平均质量: 354.87312
• 单一同位素质量: 354.14989105
• SMILES: c12n(c3c(c1C)cc(cc3)C)CC(CN=C2c1ccc(cc1)C)O.Cl
• Canonical SMILES: Cc1ccc(cc1)C1=NCC(Cn2c1c(C)c1c2ccc(c1)C)O.Cl
• InChI: InChI=1S/C21H22N2O.ClH/c1-13-4-7-16(8-5-13)20-21-15(3)18-10-14(2)6-9-19(18)23(21)12-17(24)11-22-20;/h4-10,17,24H,11-12H2,1-3H3;1H
• InChIKey: ODIOTFOHDCUCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride
• IUPAC传统名: 9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride

登记号

• PubChem SID: 164255983
• PubChem CID: 52993874

理论计算性质

• Acid pKa: 14.149134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0976796
• LogD (pH = 7.4): 4.6359625
• Log P: 4.64978
• 摩尔折射率: 98.5651 cm^3
• 极化性: 38.365383 Å^3
• 极化表面积: 37.52 Å^2
• 可自由旋转的化学键: 1
• 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