6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 313451
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C28H32N4O4/c33-26-19-32(28(34)25-9-5-4-8-24(25)27-29-12-13-30-27)18-23(36-20-22-6-2-1-3-7-22)17-31(26)16-21-10-14-35-15-11-21/h1-9,12-13,21,23H,10-11,14-20H2,(H,29,30)
• InChIKey: RHQMQMDPCYRLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.353926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7180033
• LogD (pH = 7.4): 2.2645311
• Log P: 2.2834578
• 摩尔折射率: 147.3372 cm^3
• 极化性: 53.06998 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.79
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7