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

• ChemBase编号: 483541
• 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(CCOC)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H24N2O5/c1-23(9-10-25-2)21(24)15-6-7-16-18(13-15)28-20(22-16)12-14-5-8-17(26-3)19(11-14)27-4/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: XSVLWJKAPLDIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.212942
• LogD (pH = 7.4): 2.2129443
• Log P: 2.2129443
• 摩尔折射率: 104.7274 cm^3
• 极化性: 41.112247 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.15
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5