2-(2-phenyl-1H-imidazol-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 610808
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-20(17-25-13-9-22-21(25)18-7-2-1-3-8-18)24-12-6-14-27-19(16-24)15-23-10-4-5-11-23/h1-3,7-9,13,19H,4-6,10-12,14-17H2
• InChIKey: LKUBRRLOPQPKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0162585
• LogD (pH = 7.4): 0.24243686
• Log P: 1.5472833
• 摩尔折射率: 115.8815 cm^3
• 极化性: 41.474983 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5