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

• ChemBase编号: 786877
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-24-11-5-8-16(24)12-25(2)21(26)17-13-28-19(23-17)14-27-18-9-3-6-15-7-4-10-22-20(15)18/h3-4,6-7,9-10,13,16H,5,8,11-12,14H2,1-2H3
• InChIKey: FKFQTCLHINOFQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73481524
• LogD (pH = 7.4): 1.0400429
• Log P: 1.8808119
• 摩尔折射率: 104.8216 cm^3
• 极化性: 41.561245 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6