1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 488793
• Molecular Formular: C22H37N3O4
• Molecular Mass: 407.54688
• Monoisotopic Mass: 407.27840668
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CCN1CCCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CCN1CCCC1)C
• InChI: InChI=1S/C22H37N3O4/c1-23(10-11-24-8-3-4-9-24)16-19-6-5-7-21(27-2)22(19)29-18-20(26)17-25-12-14-28-15-13-25/h5-7,20,26H,3-4,8-18H2,1-2H3
• InChIKey: RJRGAQGCYJEOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-6-({methyl[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0786085
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2579093
• LogD (pH = 7.4): -0.8750283
• Log P: 1.1935512
• Molar Refractivity: 116.1433 cm^3
• Polarizability: 45.577435 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.99
• LOG S: 0.91
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 10