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

• ChemBase编号: 364340
• 分子式: C28H29FN4O2
• 平均质量: 472.5538632
• 单一同位素质量: 472.22745441
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCc1[nH]c2c(n1)cc(cc2)F)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29FN4O2/c1-33(16-13-25-30-23-10-9-21(29)17-24(23)31-25)27(35)12-15-28(14-11-26(34)32-28)18-20-7-4-6-19-5-2-3-8-22(19)20/h2-10,17H,11-16,18H2,1H3,(H,30,31)(H,32,34)
• InChIKey: GGHGVGFANZSLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.881229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2841651
• LogD (pH = 7.4): 3.5102987
• Log P: 3.5142167
• 摩尔折射率: 132.556 cm^3
• 极化性: 53.342434 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.68
• LOG S: -4.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8