N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 653083
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: n1(CC(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)nccc1C
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cn1nccc1C)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O4/c1-18-7-10-26-28(18)16-24(29)27(15-20-4-3-9-25-13-20)14-19-5-6-22(23(12-19)30-2)32-21-8-11-31-17-21/h3-7,9-10,12-13,21H,8,11,14-17H2,1-2H3
• InChIKey: LDMUOQXFLPAYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(5-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-(5-methyl-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): 1.4636335
• LogD (pH = 7.4): 1.5352042
• Log P: 1.5362177
• 摩尔折射率: 131.4161 cm^3
• 极化性: 46.29444 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: 1.24
• LOG S: -3.27
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8