2-(2-methoxyethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 533065
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1c3c(nccc3)c(cc1)OC)C)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C23H23N3O4/c1-26(14-16-7-9-19(29-3)22-17(16)5-4-11-24-22)23(27)15-6-8-18-20(13-15)30-21(25-18)10-12-28-2/h4-9,11,13H,10,12,14H2,1-3H3
• InChIKey: MYRHFGGQTOMALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.527832
• LogD (pH = 7.4): 2.5282648
• Log P: 2.5282702
• 摩尔折射率: 112.1855 cm^3
• 极化性: 45.20982 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5