(1,4-dioxan-2-ylmethyl)(methyl)[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 746248
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: n1c(onc1CCC)CN(CC1OCCOC1)C
• Canonical SMILES: CN(CC1COCCO1)Cc1nc(no1)CCC
• InChI: InChI=1S/C12H21N3O3/c1-3-4-11-13-12(18-14-11)8-15(2)7-10-9-16-5-6-17-10/h10H,3-9H2,1-2H3
• InChIKey: NNZFNHHWVZEHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29928473
• LogD (pH = 7.4): 1.0923742
• Log P: 1.1222653
• 摩尔折射率: 68.1843 cm^3
• 极化性: 26.008385 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: 0.41
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4