N-cyclopropyl-3-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 496356
• 分子式: C28H28FNO3
• 平均质量: 445.5252232
• 单一同位素质量: 445.20532198
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2(COC2)C)cc1)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1
• InChI: InChI=1S/C28H28FNO3/c1-28(17-32-18-28)19-33-26-13-5-20(6-14-26)16-30(25-11-12-25)27(31)23-4-2-3-22(15-23)21-7-9-24(29)10-8-21/h2-10,13-15,25H,11-12,16-19H2,1H3
• InChIKey: JLFNNAHDXZCNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4'-fluoro-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.315997
• LogD (pH = 7.4): 5.315997
• Log P: 5.315997
• 摩尔折射率: 126.751 cm^3
• 极化性: 49.830627 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.31
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8