N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 325765
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C22H24N4O4/c27-22(25-16-11-28-13-18(16)26-9-1-2-10-26)17-12-30-20(24-17)14-29-19-7-3-5-15-6-4-8-23-21(15)19/h3-8,12,16,18H,1-2,9-11,13-14H2,(H,25,27)/t16-,18-/m0/s1
• InChIKey: BGYXLUSZJUDHGF-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.287477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4948049
• LogD (pH = 7.4): 1.1438198
• Log P: 1.4984025
• 摩尔折射率: 108.6696 cm^3
• 极化性: 43.375687 Å^3
• 极化表面积: 89.72 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: 1
• Log P: 1.01
• LOG S: -3.04
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6