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

• ChemBase ID: 833152
• Molecular Formular: C23H36N4O3S
• Molecular Mass: 448.62194
• Monoisotopic Mass: 448.25081203
• SMILES: n1c(scc1C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C23H36N4O3S/c1-18-17-31-23(24-18)15-26(3)13-19-6-7-21(29-4)22(12-19)30-16-20(28)14-27-9-5-8-25(2)10-11-27/h6-7,12,17,20,28H,5,8-11,13-16H2,1-4H3
• InChIKey: DYXJCGWDNONOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078856
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.166508
• LogD (pH = 7.4): -0.31769496
• Log P: 1.4824915
• Molar Refractivity: 126.1637 cm^3
• Polarizability: 49.217 Å^3
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -1.24
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 9