N-({3-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-cyclopentyl-2-fluorobenzamide

• ChemBase编号: 369056
• 分子式: C22H23ClFNO2
• 平均质量: 387.8749232
• 单一同位素质量: 387.14013488
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCC(=C)Cl)ccc1)C1CCCC1
• Canonical SMILES: ClC(=C)COc1cccc(c1)CN(C(=O)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C22H23ClFNO2/c1-16(23)15-27-19-10-6-7-17(13-19)14-25(18-8-2-3-9-18)22(26)20-11-4-5-12-21(20)24/h4-7,10-13,18H,1-3,8-9,14-15H2
• InChIKey: QZUQARGAOLLUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-cyclopentyl-2-fluorobenzamide
• IUPAC传统名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-cyclopentyl-2-fluorobenzamide
• 别名: N-{3-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-cyclopentyl-2-fluorobenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.303457
• LogD (pH = 7.4): 5.303457
• Log P: 5.303457
• 摩尔折射率: 106.5141 cm^3
• 极化性: 40.52245 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.78
• LOG S: -6.0
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7