2-fluoro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 771468
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C25H31FN2O4/c26-24-6-2-1-5-23(24)25(29)28(19-22-4-3-14-31-22)18-20-7-9-21(10-8-20)32-17-13-27-11-15-30-16-12-27/h1-2,5-10,22H,3-4,11-19H2
• InChIKey: FXFJSAMKCDBVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-fluoro-N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0086105
• LogD (pH = 7.4): 3.126265
• Log P: 3.199475
• 摩尔折射率: 121.5703 cm^3
• 极化性: 46.65296 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.79
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9