5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 401425
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CC1CCCO1
• InChI: InChI=1S/C22H25N3O4/c1-2-10-25(14-17-6-4-11-27-17)22(26)20-12-18(29-24-20)15-28-21-7-3-5-16-13-23-9-8-19(16)21/h3,5,7-9,12-13,17H,2,4,6,10-11,14-15H2,1H3
• InChIKey: ODPCZJGRKAKGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5362182
• LogD (pH = 7.4): 2.5776002
• Log P: 2.5781608
• 摩尔折射率: 108.7737 cm^3
• 极化性: 42.569267 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6