N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 841147
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H20N2O2S/c1-22(13-14-5-2-7-16-15(14)6-3-11-21-16)20(23)19-10-9-18(25-19)17-8-4-12-24-17/h2-3,5-7,9-11,17H,4,8,12-13H2,1H3
• InChIKey: AVSYLBVDKUXZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-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): 3.5219445
• LogD (pH = 7.4): 3.5397952
• Log P: 3.540028
• 摩尔折射率: 98.916 cm^3
• 极化性: 39.04284 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: 2.36
• LOG S: -3.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4