4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 494496
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2sc(nc2C)CCC)ccc1C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-4-5-17-22-13(3)16(26-17)11-21-18(24)14-7-6-12(2)15(10-14)23-9-8-20-19(23)25/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: CCHYOLIMDVQLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.663639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.295413
• LogD (pH = 7.4): 2.296595
• Log P: 2.2966104
• 摩尔折射率: 102.5228 cm^3
• 极化性: 38.49491 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6