N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 329174
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N1)CCC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C26H31FN4O3/c1-16-11-21-22(12-17(16)2)29-23(28-21)15-31(3)25(33)8-10-26(9-7-24(32)30-26)14-18-5-6-19(34-4)13-20(18)27/h5-6,11-13H,7-10,14-15H2,1-4H3,(H,28,29)(H,30,32)
• InChIKey: MUILNNTWVJACAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.936897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7810602
• LogD (pH = 7.4): 3.149021
• Log P: 3.1568987
• 摩尔折射率: 127.952 cm^3
• 极化性: 50.036198 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.12
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7