2-(1,3-thiazol-2-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 559767
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1C(c2nccs2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-9-14-15(22(3)18(25)21(14)2)10-12(11)20-17(24)23-7-4-5-13(23)16-19-6-8-26-16/h6,8-10,13H,4-5,7H2,1-3H3,(H,20,24)
• InChIKey: DRGCPLVJEGBUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-thiazol-2-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(1,3-thiazol-2-yl)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(1,3-thiazol-2-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.329397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.174368
• LogD (pH = 7.4): 2.17453
• Log P: 2.1745327
• 摩尔折射率: 101.0352 cm^3
• 极化性: 37.442432 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 2