(cyclohex-3-en-1-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 333922
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(cc(o1)CN(CC1CC=CCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CC1CCC=CC1
• InChI: InChI=1S/C17H21N3O/c1-20(12-14-6-3-2-4-7-14)13-16-10-17(19-21-16)15-8-5-9-18-11-15/h2-3,5,8-11,14H,4,6-7,12-13H2,1H3
• InChIKey: XEPPTQCOXBVISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (3-cyclohexen-1-ylmethyl)methyl{[3-(3-pyridinyl)-5-isoxazolyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46631753
• LogD (pH = 7.4): 1.1264827
• Log P: 2.766954
• 摩尔折射率: 85.3891 cm^3
• 极化性: 33.528595 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5