1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 403366
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N5O3/c1-25(2)21(10-6-3-7-11-21)15-22-20(27)17-13-26(24-23-17)12-16-14-28-18-8-4-5-9-19(18)29-16/h4-5,8-9,13,16H,3,6-7,10-12,14-15H2,1-2H3,(H,22,27)
• InChIKey: MHLVAGVZMCLHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7810345
• LogD (pH = 7.4): 0.52591527
• Log P: 2.596701
• Molar Refractivity: 120.561 cm^3
• Polarizability: 42.162548 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.92
• LOG S: -4.08
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5