N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 690557
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)Cc1cscc1
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C24H26N2O4S/c1-28-23-11-18(4-5-22(23)30-21-6-9-29-16-21)14-26(15-20-3-2-8-25-13-20)24(27)12-19-7-10-31-17-19/h2-5,7-8,10-11,13,17,21H,6,9,12,14-16H2,1H3
• InChIKey: IBSMVPOTRMGODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.776741
• LogD (pH = 7.4): 2.8479939
• Log P: 2.8490033
• 摩尔折射率: 119.6918 cm^3
• 极化性: 46.36938 Å^3

Provided by Chembridge

• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.81