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

• ChemBase编号: 528853
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1c3c(nccc3)c(cc1)OC)C)cc2)C1CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)C
• InChI: InChI=1S/C23H21N3O3/c1-26(13-16-8-10-19(28-2)21-17(16)4-3-11-24-21)23(27)15-7-9-18-20(12-15)29-22(25-18)14-5-6-14/h3-4,7-12,14H,5-6,13H2,1-2H3
• InChIKey: JFBYCSNEUFKAKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2447367
• LogD (pH = 7.4): 3.2451699
• Log P: 3.2451754
• 摩尔折射率: 108.4319 cm^3
• 极化性: 43.79902 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4