methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase编号: 859754
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(noc1C)CN(CC1=CC[C@@H](C(=C)C)CC1)C
• Canonical SMILES: CN(Cc1noc(n1)C)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C15H23N3O/c1-11(2)14-7-5-13(6-8-14)9-18(4)10-15-16-12(3)19-17-15/h5,14H,1,6-10H2,2-4H3/t14-/m1/s1
• InChIKey: OOBOUTBGBFEPRX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• 别名: 1-[(4S)-4-isopropenylcyclohex-1-en-1-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.231165
• LogD (pH = 7.4): 2.808562
• Log P: 2.8242407
• 摩尔折射率: 79.1619 cm^3
• 极化性: 29.609344 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: 2.93
• LOG S: -2.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5