1-[2-(morpholin-4-yl)ethyl]-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 831664
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N1(C(=O)c2nocc2)CC(CN(CC1)CCN1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nocc1)CCN1CCOCC1
• InChI: InChI=1S/C15H24N4O4/c20-13-11-18(3-2-17-6-9-22-10-7-17)4-5-19(12-13)15(21)14-1-8-23-16-14/h1,8,13,20H,2-7,9-12H2
• InChIKey: TXHUQOYMBDHTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(isoxazol-3-ylcarbonyl)-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4965315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.977287
• LogD (pH = 7.4): -1.32675
• Log P: -0.96143734
• 摩尔折射率: 85.106 cm^3
• 极化性: 32.408848 Å^3
• 极化表面积: 82.28 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: 7
• 质子供体: 1
• Log P: -2.63
• LOG S: -0.63
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4