4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 467285
• Molecular Formular: C18H27NO
• Molecular Mass: 273.41308
• Monoisotopic Mass: 273.20926449
• SMILES: c1(CNC(C(O)(CC=C)CC=C)C)c(ccc(c1)C)C
• Canonical SMILES: C=CCC(C(NCc1cc(C)ccc1C)C)(CC=C)O
• InChI: InChI=1S/C18H27NO/c1-6-10-18(20,11-7-2)16(5)19-13-17-12-14(3)8-9-15(17)4/h6-9,12,16,19-20H,1-2,10-11,13H2,3-5H3
• InChIKey: SAZNNBVTPFIJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-{1-[(2,5-dimethylbenzyl)amino]ethyl}-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1038636
• LogD (pH = 7.4): 1.977818
• Log P: 4.308268
• Molar Refractivity: 87.4947 cm^3
• Polarizability: 33.99995 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.03
• LOG S: -3.63
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8