N-[(3-chlorophenyl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 433947
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H18ClN3O3/c1-26(12-15-4-2-6-17(23)10-15)22(27)20-13-29-21(25-20)14-28-18-7-8-19-16(11-18)5-3-9-24-19/h2-11,13H,12,14H2,1H3
• InChIKey: GOMIMRUNPYRITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-chlorobenzyl)-N-methyl-2-[(6-quinolinyloxy)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): 3.673029
• LogD (pH = 7.4): 3.7244203
• Log P: 3.7251208
• 摩尔折射率: 109.0087 cm^3
• 极化性: 43.005043 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: 3.53
• LOG S: -4.57
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6