2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 436099
• 分子式: C19H18N6O4
• 平均质量: 394.38402
• 单一同位素质量: 394.13895309
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nnn[nH]1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C19H18N6O4/c1-27-14-6-3-11(7-16(14)28-2)8-18-21-13-5-4-12(9-15(13)29-18)19(26)20-10-17-22-24-25-23-17/h3-7,9H,8,10H2,1-2H3,(H,20,26)(H,22,23,24,25)
• InChIKey: LVUFLSDYPFMEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-(1H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 4.11307
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11171567
• LogD (pH = 7.4): -0.5132158
• Log P: 1.0896732
• 摩尔折射率: 104.9874 cm^3
• 极化性: 39.600163 Å^3
• 极化表面积: 128.05 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: 8
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.92
• 极化表面积: 128.05 Å^2
• 可自由旋转的化学键: 7