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

• ChemBase编号: 719231
• 分子式: C25H22N4O3
• 平均质量: 426.46718
• 单一同位素质量: 426.16919058
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H22N4O3/c1-16-19-7-3-4-8-21(19)27-23(16)14-29(2)25(30)22-12-18(32-28-22)15-31-24-9-5-6-17-13-26-11-10-20(17)24/h3-13,27H,14-15H2,1-2H3
• InChIKey: PHUGNDAKRZVHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4949565
• LogD (pH = 7.4): 3.5363383
• Log P: 3.5368989
• 摩尔折射率: 121.8642 cm^3
• 极化性: 48.126083 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.12
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6