N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 535735
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-9-13(2)19-14(10-12)11-20(3)18(21)17-7-6-16(23-17)15-5-4-8-22-15/h6-7,9-10,15H,4-5,8,11H2,1-3H3
• InChIKey: SXXBRBYFBXVDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5339751
• LogD (pH = 7.4): 2.8839412
• Log P: 2.8909645
• 摩尔折射率: 91.9483 cm^3
• 极化性: 35.07039 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.95
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4