6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 860462
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)Cc1n[nH]cc1
• InChI: InChI=1S/C18H24N4O3/c1-24-16-5-3-14(4-6-16)9-22-12-17(25-2)11-21(13-18(22)23)10-15-7-8-19-20-15/h3-8,17H,9-13H2,1-2H3,(H,19,20)
• InChIKey: UJTBOASEONZKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.190786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50299877
• LogD (pH = 7.4): 0.82074445
• Log P: 0.82675976
• 摩尔折射率: 95.2866 cm^3
• 极化性: 36.684643 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -0.31
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4