6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 455838
• Molecular Formular: C24H28N6O4
• Molecular Mass: 464.51692
• Monoisotopic Mass: 464.21720341
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C24H28N6O4/c1-33-21-9-5-8-20(12-21)17-34-22-13-28(11-10-19-6-3-2-4-7-19)23(31)15-29(14-22)24(32)16-30-18-25-26-27-30/h2-9,12,18,22H,10-11,13-17H2,1H3
• InChIKey: FXPVLZDMSDMIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(1H-tetrazol-1-ylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443174
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0107
• LogD (pH = 7.4): 1.0107001
• Log P: 1.0107001
• Molar Refractivity: 138.1231 cm^3
• Polarizability: 47.931675 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.14
• LOG S: -1.97
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 8