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

• ChemBase编号: 860528
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n(c(cc1)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)c1ccc(n1C)C
• InChI: InChI=1S/C16H21N3O3/c1-10-6-13(22-18-10)7-12-8-21-9-14(12)17-16(20)15-5-4-11(2)19(15)3/h4-6,12,14H,7-9H2,1-3H3,(H,17,20)/t12-,14+/m1/s1
• InChIKey: JXIJOILMNHIWTC-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.059193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68961114
• LogD (pH = 7.4): 0.6896165
• Log P: 0.68961656
• 摩尔折射率: 83.5033 cm^3
• 极化性: 30.952692 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: 1.28
• LOG S: -2.51
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4