N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-9,10-dihydroacridine-4-carboxamide

• ChemBase编号: 436193
• 分子式: C20H16N2O2S
• 平均质量: 348.41824
• 单一同位素质量: 348.09324876
• SMILES: c12c(C(=O)N(Cc3cscc3)C)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: CN(C(=O)c1cccc2c1[nH]c1ccccc1c2=O)Cc1cscc1
• InChI: InChI=1S/C20H16N2O2S/c1-22(11-13-9-10-25-12-13)20(24)16-7-4-6-15-18(16)21-17-8-3-2-5-14(17)19(15)23/h2-10,12H,11H2,1H3,(H,21,23)
• InChIKey: ZXFXUXDEEAYLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-9,10-dihydroacridine-4-carboxamide
• IUPAC传统名: N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-10H-acridine-4-carboxamide
• 别名: N-methyl-9-oxo-N-(3-thienylmethyl)-9,10-dihydroacridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0021863
• LogD (pH = 7.4): 5.0021863
• Log P: 5.0021863
• 摩尔折射率: 99.6519 cm^3
• 极化性: 37.139538 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.92
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3