3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 388343
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H19N3O3/c1-11-4-5-13-12(9-11)3-2-8-18(13)15(21)10-19-14(20)6-7-17-16(19)22/h4-5,9H,2-3,6-8,10H2,1H3,(H,17,22)
• InChIKey: UCGQOZNDHFIAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.992918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.784698
• LogD (pH = 7.4): 0.7846871
• Log P: 0.7846982
• 摩尔折射率: 81.0718 cm^3
• 极化性: 30.85597 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.89
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2