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

• ChemBase编号: 787660
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCC2)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C22H24FNO3/c23-18-6-2-5-17(13-18)22(25)24(19-9-10-19)14-16-4-1-7-20(12-16)27-15-21-8-3-11-26-21/h1-2,4-7,12-13,19,21H,3,8-11,14-15H2
• InChIKey: AMUFFSUONCZHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-fluoro-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-fluoro-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-3-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: 38.899582 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: -4.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7