2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide

• ChemBase编号: 371115
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: C(=O)(N(Cc1sc(cc1)C)CC=C)c1cc(ncc1)OC
• Canonical SMILES: C=CCN(C(=O)c1ccnc(c1)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H18N2O2S/c1-4-9-18(11-14-6-5-12(2)21-14)16(19)13-7-8-17-15(10-13)20-3/h4-8,10H,1,9,11H2,2-3H3
• InChIKey: NADWWTVKNKCIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• 别名: N-allyl-2-methoxy-N-[(5-methyl-2-thienyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.504793
• LogD (pH = 7.4): 3.504817
• Log P: 3.5048172
• 摩尔折射率: 85.2711 cm^3
• 极化性: 31.921555 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: 3.39
• LOG S: -4.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6