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

• ChemBase编号: 737021
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: c1(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C24H26N2O3S/c1-18-8-9-23(30-18)24(27)26(15-21-6-2-3-11-25-21)14-19-5-4-7-22(13-19)29-17-20-10-12-28-16-20/h2-9,11,13,20H,10,12,14-17H2,1H3
• InChIKey: PBPWAUWBVFJHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9861708
• LogD (pH = 7.4): 4.0036025
• Log P: 4.00383
• 摩尔折射率: 118.479 cm^3
• 极化性: 45.406338 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8