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

• ChemBase编号: 571618
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc(c(s2)C)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-4-5-14(10-15(11)22-9-8-20-18(22)24)17(23)19-7-6-16-21-12(2)13(3)25-16/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: IQRAIWJRPORRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.850872
• LogD (pH = 7.4): 1.8520269
• Log P: 1.8520416
• 摩尔折射率: 98.1528 cm^3
• 极化性: 36.662777 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5