2-methoxy-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 444635
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: COc1nc(c(s1)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-10(2)8-18-6-5-12(9-18)7-16-14(19)13-11(3)17-15(20-4)21-13/h10,12H,5-9H2,1-4H3,(H,16,19)
• InChIKey: REKDKQZHNNMPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6155539
• LogD (pH = 7.4): -0.568459
• Log P: 1.8254414
• 摩尔折射率: 84.8671 cm^3
• 极化性: 32.645443 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6