6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 459697
• Molecular Formular: C20H28N4O4S
• Molecular Mass: 420.52572
• Monoisotopic Mass: 420.1831264
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H28N4O4S/c25-18-3-1-6-22(18)7-2-8-23-10-16(28-13-15-4-5-15)11-24(12-19(23)26)20(27)17-9-21-14-29-17/h9,14-16H,1-8,10-13H2
• InChIKey: NZQWIAWRSLRSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.434404
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66479576
• LogD (pH = 7.4): -0.66479135
• Log P: -0.6647913
• Molar Refractivity: 108.3602 cm^3
• Polarizability: 41.473286 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -0.82
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8