N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 376944
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C28H30N4O2/c1-18-14-23-24(15-19(18)2)31-25(30-23)17-29-26(33)10-12-28(13-11-27(34)32-28)16-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,33)(H,30,31)(H,32,34)
• InChIKey: BMMCXZJJPPXDKM-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-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.94922
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.558726
• LogD (pH = 7.4): 3.9296892
• Log P: 3.9376688
• 摩尔折射率: 132.8259 cm^3
• 极化性: 53.581356 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.16
• LOG S: -4.68
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7