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

• ChemBase编号: 597947
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H22N4O3/c1-24-9-7-14(11-24)10-22-20(25)16-12-27-18(23-16)13-26-17-6-2-4-15-5-3-8-21-19(15)17/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,22,25)
• InChIKey: XENJKUMVPZBEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8931296
• LogD (pH = 7.4): -0.2564611
• Log P: 1.2573218
• 摩尔折射率: 100.2639 cm^3
• 极化性: 39.72036 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: 0.2
• LOG S: -3.35
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6