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

• ChemBase ID: 365400
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: n1c(csc1C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16-22-18(15-28-16)12-23(2)11-17-6-7-20(26-3)10-21(17)27-14-19(25)13-24-8-4-5-9-24/h6-7,10,15,19,25H,4-5,8-9,11-14H2,1-3H3
• InChIKey: DDPYRNQNHRXBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8528608
• LogD (pH = 7.4): 0.45561814
• Log P: 1.9812096
• Molar Refractivity: 112.7892 cm^3
• Polarizability: 44.007965 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -2.03
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9