N-butyl-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 620386
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C18H19N3O3/c1-2-3-8-20-18(22)15-11-24-17(21-15)12-23-16-6-4-5-13-10-19-9-7-14(13)16/h4-7,9-11H,2-3,8,12H2,1H3,(H,20,22)
• InChIKey: BEGXQSCAUIZJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-butyl-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-butyl-2-[(5-isoquinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.069328
• LogD (pH = 7.4): 2.1104133
• Log P: 2.1109755
• 摩尔折射率: 88.9402 cm^3
• 极化性: 35.231186 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5