N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 597356
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1oc2c(c1C)ccc(c2)OC)C1CC1
• InChI: InChI=1S/C23H25NO4/c1-4-27-20-8-6-5-7-16(20)14-24(17-9-10-17)23(25)22-15(2)19-12-11-18(26-3)13-21(19)28-22/h5-8,11-13,17H,4,9-10,14H2,1-3H3
• InChIKey: APSGLYUPRVKPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0952873
• LogD (pH = 7.4): 4.0952873
• Log P: 4.0952873
• 摩尔折射率: 108.1884 cm^3
• 极化性: 42.414486 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.88
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7