N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 418485
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C23H24N2O3S/c26-23(22-8-4-12-29-22)25(15-20-6-1-2-10-24-20)14-18-5-3-7-21(13-18)28-17-19-9-11-27-16-19/h1-8,10,12-13,19H,9,11,14-17H2
• InChIKey: OPFLDTILAUMPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.32

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3403099
• LogD (pH = 7.4): 3.3577418
• Log P: 3.357969
• 摩尔折射率: 113.4227 cm^3
• 极化性: 43.646416 Å^3
• 极化表面积: 51.66 Å^2