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

• ChemBase编号: 562575
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H26N4O3/c1-22(8-10-25(2)14-22)15-26(3)21(27)19-11-17(29-24-19)13-28-20-6-4-5-16-12-23-9-7-18(16)20/h4-7,9,11-12H,8,10,13-15H2,1-3H3
• InChIKey: AMALDKACZMVJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2334502
• LogD (pH = 7.4): 0.5030047
• Log P: 1.8569878
• 摩尔折射率: 111.1586 cm^3
• 极化性: 43.399918 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: 0.58
• LOG S: -2.57
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6