1-[(3-methoxyphenyl)methyl]-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}azepan-2-one

• ChemBase编号: 739970
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C1CCN(C(=O)CC1)Cc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CCC1=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C26H32N4O2/c1-19(24-17-25(28-27-24)21-9-5-4-6-10-21)29(2)22-12-13-26(31)30(15-14-22)18-20-8-7-11-23(16-20)32-3/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,27,28)
• InChIKey: DRFLMNULGKRQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}azepan-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}azepan-2-one
• 别名: 1-(3-methoxybenzyl)-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 11.478157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75886536
• LogD (pH = 7.4): 2.5173454
• Log P: 3.5953596
• 摩尔折射率: 128.0705 cm^3
• 极化性: 50.638947 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6