N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 438659
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H26N6O3/c1-13(2)22(3)10-17-19-20-21-24(17)11-18(25)23(4)9-14-12-26-15-7-5-6-8-16(15)27-14/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: FRGIBRFWJCXNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4213207
• LogD (pH = 7.4): 0.5803166
• Log P: 0.6336712
• Molar Refractivity: 112.9885 cm^3
• Polarizability: 38.646366 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.86
• LOG S: -0.81
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6