N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 321124
• 分子式: C30H31FN2O4
• 平均质量: 502.5765432
• 单一同位素质量: 502.2267857
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C30H31FN2O4/c1-36-28-15-22(9-14-27(28)37-20-21-7-10-25(31)11-8-21)17-33(26-12-13-26)30(35)19-32-18-24(16-29(32)34)23-5-3-2-4-6-23/h2-11,14-15,24,26H,12-13,16-20H2,1H3
• InChIKey: UMILLKZJRLEKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0031066
• LogD (pH = 7.4): 4.0031066
• Log P: 4.0031066
• 摩尔折射率: 139.0006 cm^3
• 极化性: 53.577244 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.69
• LOG S: -5.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9