N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 553362
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(c2c(OCC)cccc2)CC1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C28H32N4O5/c1-2-35-24-8-4-3-7-23(24)32-15-13-31(14-16-32)18-20-11-12-22(28(34)30-20)27(33)29-17-21-19-36-25-9-5-6-10-26(25)37-21/h3-12,21H,2,13-19H2,1H3,(H,29,33)(H,30,34)
• InChIKey: ZPKHMXSDPLPEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1213424
• LogD (pH = 7.4): 2.1399665
• Log P: 2.1967447
• 摩尔折射率: 142.4051 cm^3
• 极化性: 53.84517 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.02
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6