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

• ChemBase编号: 477934
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CC(OCCC1)CN1CCOCC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c21-17(12-15-4-1-2-5-18-15)20-6-3-9-23-16(14-20)13-19-7-10-22-11-8-19/h1-2,4-5,16H,3,6-14H2
• InChIKey: MZTHHVBWUANVMV-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-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-2-(pyridin-2-yl)ethanone
• 别名: 2-(morpholin-4-ylmethyl)-4-(pyridin-2-ylacetyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.83126694
• LogD (pH = 7.4): 0.08175955
• Log P: 0.12095195
• 摩尔折射率: 87.156 cm^3
• 极化性: 34.200146 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.27
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4