1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 340169
• Molecular Formular: C20H27ClN2O3S
• Molecular Mass: 410.95798
• Monoisotopic Mass: 410.14309141
• SMILES: s1c(ccc1CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1ccc(s1)Cl
• InChI: InChI=1S/C20H27ClN2O3S/c1-25-18-6-4-15(11-22-12-17-5-7-20(21)27-17)10-19(18)26-14-16(24)13-23-8-2-3-9-23/h4-7,10,16,22,24H,2-3,8-9,11-14H2,1H3
• InChIKey: SEVBAMMHJRMSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[5-({[(5-chloro-2-thienyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1303036
• Log P: 3.4177544
• Molar Refractivity: 109.2222 cm^3
• Polarizability: 43.21904 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.078949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2627103

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -3.4
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2