N-methyl-N-(oxan-2-ylmethyl)-9-oxo-9,10-dihydroacridine-4-carboxamide

• ChemBase编号: 599568
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(C(=O)N(CC3OCCCC3)C)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: CN(C(=O)c1cccc2c1[nH]c1ccccc1c2=O)CC1CCCCO1
• InChI: InChI=1S/C21H22N2O3/c1-23(13-14-7-4-5-12-26-14)21(25)17-10-6-9-16-19(17)22-18-11-3-2-8-15(18)20(16)24/h2-3,6,8-11,14H,4-5,7,12-13H2,1H3,(H,22,24)
• InChIKey: FJDYNZJQDFRHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-9-oxo-9,10-dihydroacridine-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-9-oxo-10H-acridine-4-carboxamide
• 别名: N-methyl-9-oxo-N-(tetrahydro-2H-pyran-2-ylmethyl)-9,10-dihydroacridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.710877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.360429
• LogD (pH = 7.4): 4.360429
• Log P: 4.360429
• 摩尔折射率: 100.7892 cm^3
• 极化性: 38.07014 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.18
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3