3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase ID: 727205
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN(CC2Oc3c(C2)cccc3)C)ccc1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C21H23N5O2/c1-25(13-18-11-16-7-3-4-9-19(16)28-18)12-15-6-5-8-17(10-15)21(27)22-20-14-26(2)24-23-20/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)
• InChIKey: QFBNCTXMDVZOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC Traditional name: 3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• Synonyms: 3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88029295
• LogD (pH = 7.4): 2.6488943
• Log P: 3.3916743
• Molar Refractivity: 121.2401 cm^3
• Polarizability: 40.82828 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.28
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6