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

• ChemBase编号: 594905
• 分子式: C21H27NO4S
• 平均质量: 389.50838
• 单一同位素质量: 389.16607935
• SMILES: C(=O)(c1sc(cc1)COC)N(Cc1c(c(OC)ccc1)OC)C1CCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C1CCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H27NO4S/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: NRWWVQVRUUBHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9561682
• LogD (pH = 7.4): 3.9561682
• Log P: 3.9561682
• 摩尔折射率: 107.1231 cm^3
• 极化性: 41.16813 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.03
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8