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

• ChemBase编号: 413604
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3/c31-26(28-12-14-30-13-10-21(17-30)19-5-2-1-3-6-19)24-15-22(33-29-24)18-32-25-8-4-7-20-16-27-11-9-23(20)25/h1-9,11,15-16,21H,10,12-14,17-18H2,(H,28,31)
• InChIKey: NMILAYMQNUXDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.165242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38765064
• LogD (pH = 7.4): 2.2004764
• Log P: 2.979784
• 摩尔折射率: 126.4764 cm^3
• 极化性: 49.23771 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.58
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8