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

• ChemBase编号: 636416
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CCCC)CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC(OCc2ccncc2)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N5O3/c1-3-4-5-26-29-14-23(30-26)16-31-17-25(35-20-22-10-12-28-13-11-22)18-32(27(33)19-31)15-21-6-8-24(34-2)9-7-21/h6-14,25H,3-5,15-20H2,1-2H3,(H,29,30)
• InChIKey: HDLKGLJIYQCCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3918644
• LogD (pH = 7.4): 2.5450072
• Log P: 2.6236444
• 摩尔折射率: 135.2793 cm^3
• 极化性: 52.658707 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.25
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8