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

• ChemBase编号: 352136
• 分子式: C28H28FNO3
• 平均质量: 445.5252232
• 单一同位素质量: 445.20532198
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)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)22-9-7-21(8-10-22)23-3-2-4-24(29)15-23/h2-10,13-15,25H,11-12,16-19H2,1H3
• InChIKey: RXXKAWUYLSSNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-3'-fluoro-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}-4-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: 49.8332 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: -6.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8