6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one

• ChemBase ID: 315689
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)CN(C(=O)CCCc2sccc2)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C23H29N3O3S/c27-22(7-1-5-21-6-3-11-30-21)26-15-20(29-17-18-8-9-18)14-25(23(28)16-26)13-19-4-2-10-24-12-19/h2-4,6,10-12,18,20H,1,5,7-9,13-17H2
• InChIKey: YULXSVVAPNVBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-4-[4-(2-thienyl)butanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400805
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2281873
• LogD (pH = 7.4): 2.2994502
• Log P: 2.3004596
• Molar Refractivity: 116.0697 cm^3
• Polarizability: 45.124107 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -2.96
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 9