N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 362555
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O2S/c30-23(27-17-25-28-21-10-3-4-11-22(21)32-25)12-14-26(15-13-24(31)29-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11H,12-17H2,(H,27,30)(H,29,31)
• InChIKey: KLGQBOAPUABRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.28
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.7647424
• LogD (pH = 7.4): 3.764793
• Log P: 3.7647939
• 摩尔折射率: 124.9037 cm^3
• 极化性: 51.01105 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.6871805
• 质子受体: 3