1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 513004
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(Cc2sccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCN(CC1)Cc1cccs1)c1ccccc1C
• InChI: InChI=1S/C26H33N3O4S/c1-20-7-3-4-9-22(20)26(18-24(31)29(25(26)32)14-15-33-2)17-23(30)28-11-6-10-27(12-13-28)19-21-8-5-16-34-21/h3-5,7-9,16H,6,10-15,17-19H2,1-2H3
• InChIKey: LFUZCMISQNVEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.579659
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21447437
• LogD (pH = 7.4): 1.5480002
• Log P: 2.238625
• 摩尔折射率: 132.7333 cm^3
• 极化性: 51.228573 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7