N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9H-fluorene-9-carboxamide

• ChemBase编号: 480457
• 分子式: C21H20N2OS
• 平均质量: 348.4613
• 单一同位素质量: 348.12963427
• SMILES: C1(c2c(c3c1cccc3)cccc2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C21H20N2OS/c1-14-19(25-13-22-14)11-12-23(2)21(24)20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,13,20H,11-12H2,1-2H3
• InChIKey: OQJBEKSIFAIOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9H-fluorene-9-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9H-fluorene-9-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9H-fluorene-9-carboxamide

理论计算性质

JChem

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.820984
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5375822
• LogD (pH = 7.4): 3.537906
• Log P: 3.5379102
• 摩尔折射率: 101.7909 cm^3
• 极化性: 40.100048 Å^3

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.75