(1,4-dioxan-2-ylmethyl)(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 789195
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: n1c(occ1CN(CC1OCCOC1)C)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN(CC1OCCOC1)C)C
• InChI: InChI=1S/C13H22N2O3/c1-10(2)13-14-11(8-18-13)6-15(3)7-12-9-16-4-5-17-12/h8,10,12H,4-7,9H2,1-3H3
• InChIKey: YCIZRJCTRAGUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.021625185
• LogD (pH = 7.4): 1.0426325
• Log P: 1.0988839
• 摩尔折射率: 68.2182 cm^3
• 极化性: 26.846716 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.53
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5