1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 558643
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C16H25N3O4/c1-13-8-14(23-17-13)9-15(20)19-6-7-22-12-16(21,11-19)10-18-4-2-3-5-18/h8,21H,2-7,9-12H2,1H3
• InChIKey: BOXFMUSCAVDBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 4-[(3-methylisoxazol-5-yl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0765047
• LogD (pH = 7.4): -2.5268867
• Log P: -0.8333044
• 摩尔折射率: 85.3789 cm^3
• 极化性: 32.827763 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.09
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4