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

• ChemBase编号: 639531
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NC(CO)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCC(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H22N2O5/c1-12(11-23)21-20(24)14-5-6-15-17(10-14)27-19(22-15)9-13-4-7-16(25-2)18(8-13)26-3/h4-8,10,12,23H,9,11H2,1-3H3,(H,21,24)
• InChIKey: VKGPCYBRYOQHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1-hydroxypropan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1-hydroxypropan-2-yl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-(2-hydroxy-1-methylethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.426433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7627143
• LogD (pH = 7.4): 1.7627168
• Log P: 1.7627168
• 摩尔折射率: 99.4983 cm^3
• 极化性: 39.202026 Å^3
• 极化表面积: 93.82 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: 2
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7