N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 383913
• 分子式: C25H27NO4S
• 平均质量: 437.55118
• 单一同位素质量: 437.16607935
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1ccc(OCc2c(ccc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)CN(C(=O)c1sccc1C)C1CC1)OC
• InChI: InChI=1S/C25H27NO4S/c1-17-12-13-31-24(17)25(27)26(20-6-7-20)15-18-4-8-21(9-5-18)30-16-19-14-22(28-2)10-11-23(19)29-3/h4-5,8-14,20H,6-7,15-16H2,1-3H3
• InChIKey: GRJXKJOMWIEVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[(2,5-dimethoxybenzyl)oxy]benzyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.139038
• LogD (pH = 7.4): 5.139038
• Log P: 5.139038
• 摩尔折射率: 122.6869 cm^3
• 极化性: 46.95823 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -5.82
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7