2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 597569
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)OC
• InChI: InChI=1S/C19H24N2O6/c1-11-5-13(27-21-11)6-12-9-26-10-15(12)20-19(22)14-7-17(24-3)18(25-4)8-16(14)23-2/h5,7-8,12,15H,6,9-10H2,1-4H3,(H,20,22)/t12-,15+/m1/s1
• InChIKey: GQVWWAJCINQRPA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 2,4,5-trimethoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.94903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79347473
• LogD (pH = 7.4): 0.79348
• Log P: 0.79348016
• 摩尔折射率: 98.2102 cm^3
• 极化性: 37.324234 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 7