N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 825699
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: C(=O)(c1oc(cc1)COC)N(Cc1c(c(OC)ccc1)OC)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C1CCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H27NO5/c1-24-14-17-11-12-19(27-17)21(23)22(16-8-4-5-9-16)13-15-7-6-10-18(25-2)20(15)26-3/h6-7,10-12,16H,4-5,8-9,13-14H2,1-3H3
• InChIKey: ABKWVTMQNQIZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-cyclopentyl-N-(2,3-dimethoxybenzyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8910952
• LogD (pH = 7.4): 2.8910952
• Log P: 2.8910952
• 摩尔折射率: 102.7175 cm^3
• 极化性: 39.372673 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.61
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 8