1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 616949
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H32N6O3/c27-19(17-23-6-8-25(9-7-23)20-21-3-1-4-22-20)26-5-2-12-29-18(16-26)15-24-10-13-28-14-11-24/h1,3-4,18H,2,5-17H2
• InChIKey: WXKWNHPIUJQNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-morpholinylmethyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.0101311
• LogD (pH = 7.4): -0.55085415
• Log P: -0.49655184
• 摩尔折射率: 111.5509 cm^3
• 极化性: 42.636856 Å^3
• 极化表面积: 74.27 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: 7
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.74
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5