N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 351755
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n1nc2c(n1CCCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)cccc2
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCn2nnc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C24H28FN5O3/c1-33-18-8-7-17(19(25)15-18)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-21-6-3-2-5-20(21)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)
• InChIKey: ZZKAFOWSRJNDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.480516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.135871
• LogD (pH = 7.4): 2.1358747
• Log P: 2.1358752
• 摩尔折射率: 132.2933 cm^3
• 极化性: 47.495956 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.64
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9