N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide

• ChemBase编号: 442972
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c2ncccc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H20N2O2S/c23-20(18-7-1-4-16-5-2-9-21-19(16)18)22(12-15-8-11-25-14-15)13-17-6-3-10-24-17/h1-2,4-5,7-9,11,14,17H,3,6,10,12-13H2
• InChIKey: QHNHSLHYJRYYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)quinoline-8-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3511443
• LogD (pH = 7.4): 3.3523812
• Log P: 3.352397
• 摩尔折射率: 98.8242 cm^3
• 极化性: 39.03146 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5