1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-4-propyl-1,4-diazepane

• ChemBase编号: 535179
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-2-4-19-5-3-6-21(8-7-19)17(22)16-13-15(24-18-16)14-20-9-11-23-12-10-20/h13H,2-12,14H2,1H3
• InChIKey: HCWRUCARPQRCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-4-propyl-1,4-diazepane
• IUPAC传统名: 1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-4-propyl-1,4-diazepane
• 别名: 1-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}-4-propyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2712328
• LogD (pH = 7.4): -0.33730492
• Log P: 0.4509411
• 摩尔折射率: 93.6826 cm^3
• 极化性: 35.410206 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -1.39
• LOG S: -1.78
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5