5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 835382
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C19H20N2O2S2/c1-14-6-7-16(24-14)12-21(11-15-5-3-4-10-20-15)19(22)18-9-8-17(25-18)13-23-2/h3-10H,11-13H2,1-2H3
• InChIKey: NPGDXLSEOZMJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-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): 4.046165
• LogD (pH = 7.4): 4.0635962
• Log P: 4.0638237
• 摩尔折射率: 101.6632 cm^3
• 极化性: 38.60323 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.87
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7