1,2,5-trimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 707370
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-5-14(23-19-10)7-13-8-22-9-16(13)18-17(21)15-6-11(2)20(4)12(15)3/h5-6,13,16H,7-9H2,1-4H3,(H,18,21)/t13-,16+/m1/s1
• InChIKey: NCZWHTCZOWURAW-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9691712
• LogD (pH = 7.4): 0.9691767
• Log P: 0.96917677
• 摩尔折射率: 88.7755 cm^3
• 极化性: 32.709858 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.35
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4