N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 697337
• Molecular Formular: C17H14ClN3O2
• Molecular Mass: 327.76496
• Monoisotopic Mass: 327.07745438
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H14ClN3O2/c18-12-2-3-13-14(8-12)21-16(20-13)9-19-17(22)11-1-4-15-10(7-11)5-6-23-15/h1-4,7-8H,5-6,9H2,(H,19,22)(H,20,21)
• InChIKey: YNOFDTJVHXNNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5049117
• LogD (pH = 7.4): 2.616011
• Log P: 2.6177218
• Molar Refractivity: 87.4608 cm^3
• Polarizability: 34.32875 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.08
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3