2-methyl-6-{[1-(4-methylphenyl)propan-2-yl]amino}heptan-2-ol

• ChemBase编号: 587262
• 分子式: C18H31NO
• 平均质量: 277.44484
• 单一同位素质量: 277.24056462
• SMILES: N(C(Cc1ccc(cc1)C)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C18H31NO/c1-14-8-10-17(11-9-14)13-16(3)19-15(2)7-6-12-18(4,5)20/h8-11,15-16,19-20H,6-7,12-13H2,1-5H3
• InChIKey: NCZBDISAGCYMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(4-methylphenyl)propan-2-yl]amino}heptan-2-ol
• IUPAC传统名: 2-methyl-6-{[1-(4-methylphenyl)propan-2-yl]amino}heptan-2-ol
• 别名: 2-methyl-6-{[1-methyl-2-(4-methylphenyl)ethyl]amino}-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9606203
• LogD (pH = 7.4): 1.3090686
• Log P: 4.195768
• 摩尔折射率: 87.4001 cm^3
• 极化性: 34.468582 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.23
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8