2-(2-methoxyethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 776510
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H25N3O3/c1-14-7-9-22-17(11-14)12-15(2)24(3)21(25)16-5-6-18-19(13-16)27-20(23-18)8-10-26-4/h5-7,9,11,13,15H,8,10,12H2,1-4H3
• InChIKey: GZPLPWJPODHNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-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): 2.3618329
• LogD (pH = 7.4): 2.555897
• Log P: 2.5590954
• 摩尔折射率: 103.2813 cm^3
• 极化性: 40.61954 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.91
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7