1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 652435
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-23(12-16-14-26-18-9-5-6-10-19(18)27-16)20(25)17-13-24(22-21-17)11-15-7-3-2-4-8-15/h5-6,9-10,13,15-16H,2-4,7-8,11-12,14H2,1H3
• InChIKey: BWXSFHHKFICOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1929765
• LogD (pH = 7.4): 3.1929765
• Log P: 3.1929765
• Molar Refractivity: 112.2798 cm^3
• Polarizability: 38.797394 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -3.53
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5