2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 663635
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)Nc1nccs1)CC1CC1
• Canonical SMILES: O=C(Nc1nccs1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)14-10-20(11-15(22)19-17-18-6-8-24-17)7-5-16(23)21(14)9-13-3-4-13/h6,8,12-14H,3-5,7,9-11H2,1-2H3,(H,18,19,22)
• InChIKey: XWFGLILPYAKDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.61519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1612581
• LogD (pH = 7.4): 1.6999156
• Log P: 1.7140256
• Molar Refractivity: 94.8187 cm^3
• Polarizability: 36.407852 Å^3
• Polar Surface Area: 65.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.24
• Polar Surface Area: 65.54 Å^2