[3-(dimethyl-1,2-oxazol-4-yl)propyl](6-methylhept-5-en-2-yl)amine

• ChemBase编号: 415672
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: n1oc(c(c1C)CCCNC(CCC=C(C)C)C)C
• Canonical SMILES: CC(CCC=C(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H28N2O/c1-12(2)8-6-9-13(3)17-11-7-10-16-14(4)18-19-15(16)5/h8,13,17H,6-7,9-11H2,1-5H3
• InChIKey: MQBRUNAAVUJBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethyl-1,2-oxazol-4-yl)propyl](6-methylhept-5-en-2-yl)amine
• IUPAC传统名: [3-(dimethyl-1,2-oxazol-4-yl)propyl](6-methylhept-5-en-2-yl)amine
• 别名: (1,5-dimethyl-4-hexen-1-yl)[3-(3,5-dimethyl-4-isoxazolyl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23767741
• LogD (pH = 7.4): 0.6361302
• Log P: 3.4713523
• 摩尔折射率: 82.7382 cm^3
• 极化性: 31.307905 Å^3
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.69
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 8