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

• ChemBase编号: 711000
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: n1c(oc2c1ccc(C(=O)N(CC(O)C)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(CC(O)C)C
• InChI: InChI=1S/C21H24N2O5/c1-13(24)12-23(2)21(25)15-6-7-16-18(11-15)28-20(22-16)10-14-5-8-17(26-3)19(9-14)27-4/h5-9,11,13,24H,10,12H2,1-4H3
• InChIKey: JSAZUBIZEJCKSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9863904
• LogD (pH = 7.4): 1.9863929
• Log P: 1.9863929
• 摩尔折射率: 104.395 cm^3
• 极化性: 41.04045 Å^3
• 极化表面积: 85.03 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: 1.27
• LOG S: -3.09
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7