N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 732242
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)Cn1nccc1
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cn1cccn1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O4/c1-29-22-12-18(5-6-21(22)31-20-7-11-30-17-20)14-26(15-19-4-2-8-24-13-19)23(28)16-27-10-3-9-25-27/h2-6,8-10,12-13,20H,7,11,14-17H2,1H3
• InChIKey: INFHHKJRTQIQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2642826
• LogD (pH = 7.4): 1.3356454
• Log P: 1.3366563
• 摩尔折射率: 126.2664 cm^3
• 极化性: 44.534332 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8