N-[2-(1H-imidazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 447331
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc[nH]c1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H20N4O3/c1-27-17-5-2-14(3-6-17)10-20-25-18-7-4-15(11-19(18)28-20)21(26)23-9-8-16-12-22-13-24-16/h2-7,11-13H,8-10H2,1H3,(H,22,24)(H,23,26)
• InChIKey: KOWMZXJMEOQICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3293017
• LogD (pH = 7.4): 2.0663762
• Log P: 2.1184027
• 摩尔折射率: 104.0686 cm^3
• 极化性: 40.6198 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7