N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 853451
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: C(=O)(c1sc(cc1)COC)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccc(s1)COC)C)c1ccccn1
• InChI: InChI=1S/C16H20N2O3S/c1-18(14(11-21-3)13-6-4-5-9-17-13)16(19)15-8-7-12(22-15)10-20-2/h4-9,14H,10-11H2,1-3H3
• InChIKey: LFDCXYIGHWJXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9332436
• LogD (pH = 7.4): 1.9454314
• Log P: 1.9455892
• 摩尔折射率: 85.8932 cm^3
• 极化性: 32.984493 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7