4-({[4-(4-methoxyphenyl)butan-2-yl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase ID: 490164
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N(CC(O)(CC=C)CC=C)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(NCC(CC=C)(CC=C)O)C
• InChI: InChI=1S/C19H29NO2/c1-5-13-19(21,14-6-2)15-20-16(3)7-8-17-9-11-18(22-4)12-10-17/h5-6,9-12,16,20-21H,1-2,7-8,13-15H2,3-4H3
• InChIKey: UBUDEBUBTLCOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(4-methoxyphenyl)butan-2-yl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-({[4-(4-methoxyphenyl)butan-2-yl]amino}methyl)hepta-1,6-dien-4-ol
• Synonyms: 4-({[3-(4-methoxyphenyl)-1-methylpropyl]amino}methyl)-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6288571
• LogD (pH = 7.4): 1.1686792
• Log P: 3.8569841
• Molar Refractivity: 93.2315 cm^3
• Polarizability: 36.564594 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -3.45
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 11