N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 373118
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc2c(s1)cccc2)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3S/c1-30(19-24-29-22-14-8-9-15-23(22)35-24)25(32)16-28(21-12-6-3-7-13-21)17-26(33)31(27(28)34)18-20-10-4-2-5-11-20/h3,6-9,12-15,20H,2,4-5,10-11,16-19H2,1H3
• InChIKey: KQSUPMKRGZHYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.60545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2798433
• LogD (pH = 7.4): 4.2798934
• Log P: 4.2798944
• 摩尔折射率: 134.9859 cm^3
• 极化性: 53.869194 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7