2-{4-[(2-fluorophenyl)methyl]morpholin-3-yl}-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 604805
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(CC1N(Cc2c(F)cccc2)CCOC1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c1-21-7-4-8-22(10-9-21)19(24)13-17-15-25-12-11-23(17)14-16-5-2-3-6-18(16)20/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: ORLAOMUPTYLHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]morpholin-3-yl}-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]morpholin-3-yl}-1-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-{[4-(2-fluorobenzyl)-3-morpholinyl]acetyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2856681
• LogD (pH = 7.4): 0.37121952
• Log P: 1.161096
• 摩尔折射率: 96.8769 cm^3
• 极化性: 37.423668 Å^3
• 极化表面积: 36.02 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: 1.27
• LOG S: -2.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4