6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 689802
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cscn1
• InChI: InChI=1S/C21H25N3O4S/c1-27-17-4-2-3-16(7-17)8-23-9-18(28-12-15-5-6-15)10-24(11-20(23)25)21(26)19-13-29-14-22-19/h2-4,7,13-15,18H,5-6,8-12H2,1H3
• InChIKey: YZKVDCIPPWYREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386509
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6229194
• LogD (pH = 7.4): 1.6229199
• Log P: 1.6229199
• Molar Refractivity: 109.2289 cm^3
• Polarizability: 41.984493 Å^3
• Polar Surface Area: 71.97 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: 2.75
• LOG S: -2.66
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6