(cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 701473
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: c1(noc2c1CCCC2)CN(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)CC1CCC=CC1
• InChI: InChI=1S/C16H24N2O/c1-18(11-13-7-3-2-4-8-13)12-15-14-9-5-6-10-16(14)19-17-15/h2-3,13H,4-12H2,1H3
• InChIKey: IFMFKFQGTUMYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: (cyclohex-3-en-1-ylmethyl)methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amine

理论计算性质

JChem

• 极化性: 29.919228 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8107787
• LogD (pH = 7.4): 2.5799844
• Log P: 3.3293693
• 摩尔折射率: 79.8958 cm^3

Provided by Chembridge

• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.28