4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 380465
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1ncc[nH]1
• InChI: InChI=1S/C23H27N5O3/c1-30-20-6-4-18(5-7-20)12-28-14-21(31-17-19-3-2-8-24-11-19)13-27(16-23(28)29)15-22-25-9-10-26-22/h2-11,21H,12-17H2,1H3,(H,25,26)
• InChIKey: TXJAAFNLCQHGTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17328179
• LogD (pH = 7.4): 0.8747725
• Log P: 0.902601
• 摩尔折射率: 116.8589 cm^3
• 极化性: 45.375587 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.48
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7