1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 680671
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]cn2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H30N4O3S/c1-26-20-10-16(11-21-5-4-17-12-22-15-23-17)2-3-19(20)27-14-18(25)13-24-6-8-28-9-7-24/h2-3,10,12,15,18,21,25H,4-9,11,13-14H2,1H3,(H,22,23)
• InChIKey: NYNQKSXSJQRGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.3187 cm^3
• Polarizability: 44.276318 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 13.926001
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.054881
• LogD (pH = 7.4): -1.603276
• Log P: 0.8902082

供应商提供(Chembridge)

• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 3
• Log P: 0.86
• LOG S: -2.22