N-[(4-fluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 380347
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N(Cc2ccc(F)cc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2ccc(cc2)F)C)CCC(=O)N1
• InChI: InChI=1S/C27H29FN2O3/c1-30(18-19-7-10-21(28)11-8-19)26(32)14-16-27(15-13-25(31)29-27)17-20-9-12-24(33-2)23-6-4-3-5-22(20)23/h3-12H,13-18H2,1-2H3,(H,29,31)
• InChIKey: KXNWAHZWKHPCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(4-fluorobenzyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.238353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.760108
• LogD (pH = 7.4): 3.760108
• Log P: 3.7601082
• 摩尔折射率: 126.0823 cm^3
• 极化性: 49.691685 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.97
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7