4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 583530
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n1c([nH]c2c1cccc2)CN1CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1CCc1ccccc1)OCc1ccncc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N5O2/c33-27-19-31(18-26-29-24-8-4-5-9-25(24)30-26)16-23(34-20-22-10-13-28-14-11-22)17-32(27)15-12-21-6-2-1-3-7-21/h1-11,13-14,23H,12,15-20H2,(H,29,30)
• InChIKey: OLMPSMAZVMBJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-benzimidazol-2-ylmethyl)-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.480038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3018265
• LogD (pH = 7.4): 2.7455213
• Log P: 2.7536616
• 摩尔折射率: 131.1064 cm^3
• 极化性: 52.221752 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: 4.41
• LOG S: -3.64
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8