6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 366910
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: N1(C(=O)Cn2ncnc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)Cn1cncn1
• InChI: InChI=1S/C21H27N5O4/c1-29-18-4-2-3-17(7-18)8-24-9-19(30-13-16-5-6-16)10-25(11-20(24)27)21(28)12-26-15-22-14-23-26/h2-4,7,14-16,19H,5-6,8-13H2,1H3
• InChIKey: UBGUQLQHIABZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.399088
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.139813
• LogD (pH = 7.4): 0.14001505
• Log P: 0.14001763
• Molar Refractivity: 121.2984 cm^3
• Polarizability: 42.174156 Å^3
• Polar Surface Area: 89.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -1.29
• Polar Surface Area: 89.79 Å^2