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

• ChemBase编号: 839083
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H24N2O5/c1-26-18-8-5-14(10-20(18)27-2)11-21-24-17-7-6-15(12-19(17)29-21)22(25)23-13-16-4-3-9-28-16/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3,(H,23,25)
• InChIKey: WRQRSIPBYBMXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4548302
• LogD (pH = 7.4): 2.4548328
• Log P: 2.4548328
• 摩尔折射率: 107.0419 cm^3
• 极化性: 42.22686 Å^3
• 极化表面积: 82.82 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: 3.06
• LOG S: -4.8
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5