2-(morpholin-4-yl)-1-(1,4-oxazepan-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 651706
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N1CCCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCOCCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(19-5-2-9-21-12-8-19)15(14-3-1-4-17-13-14)18-6-10-22-11-7-18/h1,3-4,13,15H,2,5-12H2
• InChIKey: INZWKVIJDOXPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-(1,4-oxazepan-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-(1,4-oxazepan-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[4-morpholinyl(3-pyridinyl)acetyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48573503
• LogD (pH = 7.4): -0.35171765
• Log P: -0.3497219
• 摩尔折射率: 82.9037 cm^3
• 极化性: 32.360012 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.35
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3