2-(2-methoxyethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 483742
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1c3c(ccc1)cccc3)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H22N2O3/c1-25(15-18-8-5-7-16-6-3-4-9-19(16)18)23(26)17-10-11-20-21(14-17)28-22(24-20)12-13-27-2/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: KETHYKUDSOXBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-methyl-N-(1-naphthylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5177608
• LogD (pH = 7.4): 3.5177636
• Log P: 3.5177636
• 摩尔折射率: 108.2512 cm^3
• 极化性: 43.61199 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.98
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5