N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 378249
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O4/c1-24-9-14(7-15(24)10-25)22-20(26)17-11-28-19(23-17)12-27-18-4-2-3-13-8-21-6-5-16(13)18/h2-6,8,11,14-15,25H,7,9-10,12H2,1H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: FJJHCWRCUBDOPX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9276283
• LogD (pH = 7.4): -0.24168444
• Log P: 0.123587966
• 摩尔折射率: 101.6148 cm^3
• 极化性: 40.343952 Å^3
• 极化表面积: 100.72 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: 2
• Log P: -0.38
• LOG S: -2.97
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 6