N-[(4-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 750959
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: N(C(=O)c1cc2cc(oc2cc1)C)(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)cc(o2)C)CC1CCCO1
• InChI: InChI=1S/C23H25NO4/c1-16-12-19-13-18(7-10-22(19)28-16)23(25)24(15-21-4-3-11-27-21)14-17-5-8-20(26-2)9-6-17/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3
• InChIKey: RERGHSMOOCSLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-5-carboxamide
• 别名: N-(4-methoxybenzyl)-2-methyl-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6153138
• LogD (pH = 7.4): 3.6153138
• Log P: 3.6153138
• 摩尔折射率: 108.2511 cm^3
• 极化性: 42.422836 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6