N-[(6-methylquinolin-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 779824
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: s1c(C(=O)NCc2c3c(nccc3)ccc2C)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H20N2O2S/c1-13-6-7-16-14(4-2-10-21-16)15(13)12-22-20(23)19-9-8-18(25-19)17-5-3-11-24-17/h2,4,6-10,17H,3,5,11-12H2,1H3,(H,22,23)
• InChIKey: OHISQMIQKRHOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(6-methyl-5-quinolinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.802102
• LogD (pH = 7.4): 3.8294127
• Log P: 3.8297734
• 摩尔折射率: 99.0605 cm^3
• 极化性: 38.963932 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.826122
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.07
• LOG S: -4.39
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1