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

• ChemBase编号: 449730
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C1(=O)N(c2c(C(=O)NCCCc3c(ncs3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O3S/c1-12-15(26-11-20-12)7-4-9-19-17(24)13-5-2-3-6-14(13)22-10-8-16(23)21-18(22)25/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,24)(H,21,23,25)
• InChIKey: WYUXFIAQDUYWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1227112
• LogD (pH = 7.4): 1.1229632
• Log P: 1.1230485
• 摩尔折射率: 98.1015 cm^3
• 极化性: 36.932175 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.58
• LOG S: -2.73
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6