2,6-dimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 506402
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O5/c1-10-6-12(25-20-10)7-11-8-24-9-14(11)18-16(21)13-4-5-15(22-2)19-17(13)23-3/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14+/m1/s1
• InChIKey: DGZHPHGZVZZRDR-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.407513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9223856
• LogD (pH = 7.4): 0.92239356
• Log P: 0.92239404
• 摩尔折射率: 90.2171 cm^3
• 极化性: 33.932137 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6