{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase ID: 386701
• Molecular Formular: C21H29N3O5S
• Molecular Mass: 435.53706
• Monoisotopic Mass: 435.18279204
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1Oc2c(OC1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N3O5S/c1-23(13-18-14-28-19-5-3-4-6-20(19)29-18)12-17-11-22-21(24(17)9-10-27-2)30(25,26)15-16-7-8-16/h3-6,11,16,18H,7-10,12-15H2,1-2H3
• InChIKey: NTFXQZIYTUQSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4496768
• LogD (pH = 7.4): 1.7200104
• Log P: 1.7248198
• Molar Refractivity: 113.4257 cm^3
• Polarizability: 45.06639 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.29
• LOG S: -1.3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 9