3-(2-ethyl-1H-imidazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 447809
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H30N4O3/c1-2-16-19-6-10-21(16)9-5-17(23)22-11-12-25-15-18(24,14-22)13-20-7-3-4-8-20/h6,10,24H,2-5,7-9,11-15H2,1H3
• InChIKey: JOCGSVFIBQKUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2645855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.480317
• LogD (pH = 7.4): -2.133689
• Log P: -0.24316669
• 摩尔折射率: 95.8634 cm^3
• 极化性: 37.30113 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.99
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6