N-[2-(pyrrolidine-1-sulfonyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 378577
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O3S/c23-26(24,22-8-3-4-9-22)10-7-19-18-15-11-14-5-1-2-6-17(14)25-12-16(15)20-13-21-18/h1-2,5-6,13H,3-4,7-12H2,(H,19,20,21)
• InChIKey: CYUSKOHICGSJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.336151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1742536
• LogD (pH = 7.4): 1.1822544
• Log P: 1.1823574
• Molar Refractivity: 101.0185 cm^3
• Polarizability: 38.482224 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -4.97
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4