N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 753813
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)sc(cc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C20H20N2O2S/c1-15-9-10-19(25-15)20(23)22(13-16-6-5-11-21-12-16)14-17-7-3-4-8-18(17)24-2/h3-12H,13-14H2,1-2H3
• InChIKey: CDQNGADCBWPALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-(2-methoxybenzyl)-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.831332
• LogD (pH = 7.4): 3.9025736
• Log P: 3.903583
• 摩尔折射率: 100.4075 cm^3
• 极化性: 38.071976 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6