N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase编号: 330658
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-2-24(18-11-27-12-19(18)25)10-13-3-5-14(6-4-13)20(26)23-17-8-7-15(21)9-16(17)22/h3-9,18-19,25H,2,10-12H2,1H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: QEANFKLPPWEZPG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• 别名: N-(2,4-difluorophenyl)-4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.158008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35590678
• LogD (pH = 7.4): 2.1238189
• Log P: 2.8596709
• 摩尔折射率: 100.0228 cm^3
• 极化性: 37.31262 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6