3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(2-fluoro-5-methylphenyl)propanamide

• ChemBase编号: 388242
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(NC(=O)CCNCC2c3c(CCO2)cccc3)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCNCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H23FN2O2/c1-14-6-7-17(21)18(12-14)23-20(24)8-10-22-13-19-16-5-3-2-4-15(16)9-11-25-19/h2-7,12,19,22H,8-11,13H2,1H3,(H,23,24)
• InChIKey: GJINWFXDLJPROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(2-fluoro-5-methylphenyl)propanamide
• IUPAC传统名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(2-fluoro-5-methylphenyl)propanamide
• 别名: 3-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-N-(2-fluoro-5-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.9369955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42477614
• LogD (pH = 7.4): 1.9876422
• Log P: 3.389696
• 摩尔折射率: 97.6482 cm^3
• 极化性: 36.83298 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6