1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 314303
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2ccccc2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-19-25(26(28-34-19)22-10-6-3-7-11-22)27(32)30-16-23(33-18-21-12-13-21)15-29(24(31)17-30)14-20-8-4-2-5-9-20/h2-11,21,23H,12-18H2,1H3
• InChIKey: PPWQVNOFNSYACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388517
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3331294
• LogD (pH = 7.4): 3.3331304
• Log P: 3.3331306
• Molar Refractivity: 129.2852 cm^3
• Polarizability: 50.31655 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -4.85
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7