2-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazole

• ChemBase编号: 337149
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C16H18N2OS/c1-11-6-3-4-7-13(11)15-8-5-9-18(15)16(19)14-10-20-12(2)17-14/h3-4,6-7,10,15H,5,8-9H2,1-2H3
• InChIKey: LDLGCOVTUGKXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• IUPAC传统名: 2-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazole
• 别名: 2-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1424022
• LogD (pH = 7.4): 3.142405
• Log P: 3.142405
• 摩尔折射率: 81.0719 cm^3
• 极化性: 30.703112 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.93
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2