(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 482269
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(ncc(s1)CN(CC1Oc2c(OC1)cccc2)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-20(11-14-13-22-16-6-2-3-7-17(16)23-14)12-15-10-19-18(24-15)21-8-4-5-9-21/h2-3,6-7,10,14H,4-5,8-9,11-13H2,1H3
• InChIKey: RMVCAROMTPTOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3018217
• LogD (pH = 7.4): 2.9329426
• Log P: 3.2785866
• Molar Refractivity: 95.7527 cm^3
• Polarizability: 36.832397 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -2.52
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5