N-cyclopentyl-2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 697865
• 分子式: C24H28FNO3
• 平均质量: 397.4824232
• 单一同位素质量: 397.20532198
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccccc1C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C24H28FNO3/c1-24(15-28-16-24)17-29-20-10-6-7-18(13-20)14-26(19-8-2-3-9-19)23(27)21-11-4-5-12-22(21)25/h4-7,10-13,19H,2-3,8-9,14-17H2,1H3
• InChIKey: NNPUIRCKDAWWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-2-fluoro-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.557909
• LogD (pH = 7.4): 4.557909
• Log P: 4.557909
• 摩尔折射率: 110.8168 cm^3
• 极化性: 42.577087 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: 4.76
• LOG S: -4.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7