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

• ChemBase编号: 511466
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C(=O)(c1cnc(N(C)C)cc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-6-14(24-20-11)7-13-9-23-10-15(13)19-17(22)12-4-5-16(18-8-12)21(2)3/h4-6,8,13,15H,7,9-10H2,1-3H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: MXBQOVGQHHZDMO-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.689128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6486604
• LogD (pH = 7.4): 0.7498545
• Log P: 0.7513229
• 摩尔折射率: 91.4058 cm^3
• 极化性: 33.644695 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5