1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 429345
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C15H23N3O3/c1-10-7-11(2)16-12(3)14(10)17-15(19)18(4)8-13-9-20-5-6-21-13/h7,13H,5-6,8-9H2,1-4H3,(H,17,19)
• InChIKey: ZMLZYDMHSHVWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.712637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47554162
• LogD (pH = 7.4): 0.5989899
• Log P: 0.67754316
• 摩尔折射率: 81.2466 cm^3
• 极化性: 30.63321 Å^3
• 极化表面积: 63.69 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: 1.1
• LOG S: -2.28
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3