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

• ChemBase编号: 591296
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1n(cnn1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C21H21N5O3/c1-26-13-23-25-19(26)9-10-22-21(27)15-5-8-17-18(12-15)29-20(24-17)11-14-3-6-16(28-2)7-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,22,27)
• InChIKey: ANXUBEPAXHFGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3731483
• LogD (pH = 7.4): 1.3733195
• Log P: 1.3733218
• 摩尔折射率: 109.0307 cm^3
• 极化性: 41.50794 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.45
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7