3-{[(2E)-2-methylpent-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase ID: 500622
• Molecular Formular: C15H25NOS
• Molecular Mass: 267.4301
• Monoisotopic Mass: 267.16568543
• SMILES: s1c(ccc1C)CN(C/C(=C/CC)/C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)C/C(=C/CC)/C
• InChI: InChI=1S/C15H25NOS/c1-4-6-13(2)11-16(9-5-10-17)12-15-8-7-14(3)18-15/h6-8,17H,4-5,9-12H2,1-3H3/b13-6+
• InChIKey: YBZYCQMMTNQMRX-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-2-methylpent-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2E)-2-methylpent-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• Synonyms: 3-{[(2E)-2-methylpent-2-en-1-yl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48094955
• LogD (pH = 7.4): 2.1025662
• Log P: 3.6490571
• Molar Refractivity: 81.4238 cm^3
• Polarizability: 31.062283 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.15
• LOG S: -3.68
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8