N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 863783
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H22N2O5/c1-24(12-18-10-15-6-3-4-9-20(15)29-18)22(25)19-13-28-21(23-19)14-27-17-8-5-7-16(11-17)26-2/h3-9,11,13,18H,10,12,14H2,1-2H3
• InChIKey: QGKOMUCNYQDZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(3-methoxyphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8249822
• LogD (pH = 7.4): 2.8249822
• Log P: 2.8249822
• 摩尔折射率: 105.6652 cm^3
• 极化性: 40.71028 Å^3
• 极化表面积: 74.03 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: 0
• Log P: 2.74
• LOG S: -2.79
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6