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

• ChemBase编号: 834130
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H18ClN3O3/c23-17-5-1-3-15(11-17)7-10-25-22(27)20-12-18(29-26-20)14-28-21-6-2-4-16-13-24-9-8-19(16)21/h1-6,8-9,11-13H,7,10,14H2,(H,25,27)
• InChIKey: HYVLVPAWSLIQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6318016
• LogD (pH = 7.4): 3.6731772
• Log P: 3.6737442
• 摩尔折射率: 110.5221 cm^3
• 极化性: 43.01061 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: 4.2
• LOG S: -6.48
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7