N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 328055
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1n(ccn1)CC)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C22H22N4O3/c1-4-26-11-10-23-20(26)14-25(2)22(27)16-8-9-18-19(13-16)29-21(24-18)15-6-5-7-17(12-15)28-3/h5-13H,4,14H2,1-3H3
• InChIKey: YAMYMTMJOHCJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(3-methoxyphenyl)-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): 2.210324
• LogD (pH = 7.4): 2.7279527
• Log P: 2.7446103
• 摩尔折射率: 119.6994 cm^3
• 极化性: 43.14763 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.5
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4