N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 443505
• 分子式: C31H28FN3O3
• 平均质量: 509.5707232
• 单一同位素质量: 509.21146999
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C31H28FN3O3/c32-25-10-8-22(9-11-25)14-17-38-26-5-3-4-24(18-26)21-35(20-23-12-15-33-16-13-23)30(36)19-29-27-6-1-2-7-28(27)31(37)34-29/h1-13,15-16,18,29H,14,17,19-21H2,(H,34,37)
• InChIKey: ORGQRXVATKGXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3338003
• LogD (pH = 7.4): 4.4417815
• Log P: 4.443401
• 摩尔折射率: 143.773 cm^3
• 极化性: 54.65275 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10