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

• ChemBase编号: 596768
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1)C1CC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C17H21N3O3/c1-11-7-14(23-19-11)8-12-9-22-10-15(12)18-17(21)16-3-2-6-20(16)13-4-5-13/h2-3,6-7,12-13,15H,4-5,8-10H2,1H3,(H,18,21)/t12-,15+/m1/s1
• InChIKey: GBUADPXQEIKALC-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-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: 15.783278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9556143
• LogD (pH = 7.4): 0.95561975
• Log P: 0.9556198
• 摩尔折射率: 85.5648 cm^3
• 极化性: 32.143417 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.77
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5