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

• ChemBase ID: 680241
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: n1c(csc1)CCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCc1cscn1
• InChI: InChI=1S/C20H29N3O3S/c1-25-19-5-4-16(11-21-7-6-17-14-27-15-22-17)10-20(19)26-13-18(24)12-23-8-2-3-9-23/h4-5,10,14-15,18,21,24H,2-3,6-9,11-13H2,1H3
• InChIKey: OQJKVKMXSWWNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5057154
• LogD (pH = 7.4): -1.510328
• Log P: 1.7121097
• Molar Refractivity: 107.7532 cm^3
• Polarizability: 42.17044 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -2.42
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10