4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 545615
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C1(C(=O)N2CC(OCCC2)CN2CCOCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)20(6-7-20)19(24)23-8-1-11-26-18(15-23)14-22-9-12-25-13-10-22/h2-5,18H,1,6-15H2
• InChIKey: YBEWVXXBTJCZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-(4-morpholinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8057671
• LogD (pH = 7.4): 1.6919128
• Log P: 1.7307507
• 摩尔折射率: 97.1746 cm^3
• 极化性: 37.724804 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4