N-[(1E)-3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-ylidene]hydroxylamine

• ChemBase编号: 184048
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)CCC)CC(C/C/3=N\O)(C)C
• Canonical SMILES: CCCc1nc2CC(C)(C)C/C(=N\O)/c2c2c1c1ccccc1[nH]2
• InChI: InChI=1S/C20H23N3O/c1-4-7-14-17-12-8-5-6-9-13(12)22-19(17)18-15(21-14)10-20(2,3)11-16(18)23-24/h5-6,8-9,22,24H,4,7,10-11H2,1-3H3/b23-16+
• InChIKey: XPHXXJUHOWBWMH-XQNSMLJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1E)-3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-ylidene]hydroxylamine
• IUPAC传统名: N-[(1E)-3,3-dimethyl-6-propyl-2H,4H,11H-indolo[3,2-c]quinolin-1-ylidene]hydroxylamine

登记号

• PubChem SID: 164239958
• PubChem CID: 5420872

理论计算性质

• Acid pKa: 10.822357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0551238
• LogD (pH = 7.4): 2.9464684
• Log P: 3.9280288
• 摩尔折射率: 95.825 cm^3
• 极化性: 39.33022 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds