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

• ChemBase ID: 508954
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CNCCc2ccncc2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCc1ccncc1
• InChI: InChI=1S/C24H36N4O3/c1-27-12-3-13-28(15-14-27)18-22(29)19-31-24-16-21(4-5-23(24)30-2)17-26-11-8-20-6-9-25-10-7-20/h4-7,9-10,16,22,26,29H,3,8,11-15,17-19H2,1-2H3
• InChIKey: XNVVUOBEBNQOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 48.708714 Å^3
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.078868
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.440516
• LogD (pH = 7.4): -2.4890578
• Log P: 1.3071029
• Molar Refractivity: 124.3402 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 2
• Log P: 0.66
• LOG S: -1.41