1-(azocan-1-yl)-3-{2-methoxy-4-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 530045
• Molecular Formular: C25H39N3O4
• Molecular Mass: 445.59486
• Monoisotopic Mass: 445.29405674
• SMILES: n1c(cc(o1)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(CNCc2onc(c2)C(C)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H39N3O4/c1-19(2)23-14-22(32-27-23)16-26-15-20-9-10-24(25(13-20)30-3)31-18-21(29)17-28-11-7-5-4-6-8-12-28/h9-10,13-14,19,21,26,29H,4-8,11-12,15-18H2,1-3H3
• InChIKey: MHIJBYSHKMWBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-{2-methoxy-4-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[4-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[4-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4206184
• LogD (pH = 7.4): 1.4832088
• Log P: 3.727977
• Molar Refractivity: 127.283 cm^3
• Polarizability: 49.580444 Å^3
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.1
• LOG S: -3.8
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 9