N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase编号: 678072
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N(C(=O)c1cc(CN([C@@H]2[C@@H](O)COC2)CC)ccc1)c1c(cccc1C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H28N2O3/c1-4-24(19-13-27-14-20(19)25)12-17-9-6-10-18(11-17)22(26)23-21-15(2)7-5-8-16(21)3/h5-11,19-20,25H,4,12-14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: LRYUZQGBIZGYDM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• 别名: N-(2,6-dimethylphenyl)-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.639972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3940073
• LogD (pH = 7.4): 3.1067696
• Log P: 3.6011097
• 摩尔折射率: 109.6724 cm^3
• 极化性: 41.46262 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: 2.41
• LOG S: -3.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6