3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 646167
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2cnccc2)CCC1)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O3/c22-16-11-15(24-19-16)4-5-17(23)21-8-2-7-20(9-10-21)13-14-3-1-6-18-12-14/h1,3,6,11-12H,2,4-5,7-10,13H2,(H,19,22)
• InChIKey: GLWMAHLNKRONML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9560437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0659549
• LogD (pH = 7.4): -0.72045016
• Log P: -0.62223285
• 摩尔折射率: 90.7213 cm^3
• 极化性: 34.217346 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 0.21
• LOG S: -1.8
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5