4-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 354384
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1CCc1ccccc1)OCc1ccncc1)Cc1[nH]ccn1
• InChI: InChI=1S/C23H27N5O2/c29-23-17-27(16-22-25-11-12-26-22)14-21(30-18-20-6-9-24-10-7-20)15-28(23)13-8-19-4-2-1-3-5-19/h1-7,9-12,21H,8,13-18H2,(H,25,26)
• InChIKey: VOZZVCKAHNMUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.618094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57061833
• LogD (pH = 7.4): 1.3201463
• Log P: 1.3489335
• 摩尔折射率: 115.1507 cm^3
• 极化性: 44.697353 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.26
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8