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

• ChemBase编号: 560241
• 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)NCCCc2nc(c(s2)C)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-6-7-15(11-16(12)23-10-9-21-19(23)25)18(24)20-8-4-5-17-22-13(2)14(3)26-17/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: CVWPNQUSRYHGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1394653
• LogD (pH = 7.4): 2.1406872
• Log P: 2.140703
• 摩尔折射率: 102.9078 cm^3
• 极化性: 38.49676 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: 2.02
• LOG S: -3.64
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6