2-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 433127
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)C2=Cc3c(OC=C2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C23H21N3O2/c1-15-8-9-18-19(13-15)25-22(24-18)20-6-4-11-26(20)23(27)17-10-12-28-21-7-3-2-5-16(21)14-17/h2-3,5,7-10,12-14,20H,4,6,11H2,1H3,(H,24,25)
• InChIKey: IFWUSDCHRKTMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-[1-(1-benzoxepin-4-ylcarbonyl)-2-pyrrolidinyl]-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6056705
• LogD (pH = 7.4): 3.7653582
• Log P: 3.767894
• Molar Refractivity: 109.0349 cm^3
• Polarizability: 42.61151 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.45
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2