N-cyclopropyl-4-fluoro-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 828098
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N(C(=O)c1ccc(cc1)F)(C1CC1)Cc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C22H24FNO3/c23-18-8-6-17(7-9-18)22(25)24(19-10-11-19)14-16-3-1-4-20(13-16)27-15-21-5-2-12-26-21/h1,3-4,6-9,13,19,21H,2,5,10-12,14-15H2
• InChIKey: UNNRAYFKOYQETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-4-fluoro-N-[3-(tetrahydro-2-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8648956
• LogD (pH = 7.4): 3.8648956
• Log P: 3.8648956
• 摩尔折射率: 101.6879 cm^3
• 极化性: 38.898872 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7