N-cyclopropyl-2-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide

• ChemBase编号: 692174
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2(COC2)C)cc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FNO3/c1-23(14-27-15-23)16-28-21-10-4-18(5-11-21)13-25(20-8-9-20)22(26)12-17-2-6-19(24)7-3-17/h2-7,10-11,20H,8-9,12-16H2,1H3
• InChIKey: AJLNYVHFWJIPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide
• 别名: N-cyclopropyl-2-(4-fluorophenyl)-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6489372
• LogD (pH = 7.4): 3.6489372
• Log P: 3.6489372
• 摩尔折射率: 105.6662 cm^3
• 极化性: 40.950317 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8