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

• ChemBase编号: 540337
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H18ClN3O3/c1-26(12-16-5-2-3-7-18(16)23)22(27)19-13-29-21(25-19)14-28-20-8-4-6-15-11-24-10-9-17(15)20/h2-11,13H,12,14H2,1H3
• InChIKey: VPGCPDPFIPLBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.297623
• LogD (pH = 7.4): 3.3387141
• Log P: 3.3392704
• 摩尔折射率: 109.3807 cm^3
• 极化性: 43.00837 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.32
• LOG S: -4.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6