N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 437719
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H24N4O3/c1-21(7-9-25(2)14-21)13-23-20(26)17-11-28-19(24-17)12-27-18-5-3-4-15-10-22-8-6-16(15)18/h3-6,8,10-11H,7,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: SSBQNVSLKVWYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7332063
• LogD (pH = 7.4): -3.099449E-4
• Log P: 1.363823
• 摩尔折射率: 104.9788 cm^3
• 极化性: 41.55419 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.63
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6