3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 633336
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1cc2nc(c(nc2cc1)C)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-13(2)20-17-10-14(7-8-16(17)19-12)21-18(23)22(3)11-15-6-4-5-9-24-15/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,21,23)
• InChIKey: RHXUKAIFQQVPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• 别名: N'-(2,3-dimethylquinoxalin-6-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.133078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7762653
• LogD (pH = 7.4): 1.7764897
• Log P: 1.7764933
• 摩尔折射率: 92.8222 cm^3
• 极化性: 36.605743 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.74
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3