N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 755741
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: s1c(nnc1CNC(=O)CC1c2c(CCc3c1cccc3)cccc2)N
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1nnc(s1)N
• InChI: InChI=1S/C20H20N4OS/c21-20-24-23-19(26-20)12-22-18(25)11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H2,21,24)(H,22,25)
• InChIKey: CIXOYMMKSYVLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8842435
• LogD (pH = 7.4): 2.8842454
• Log P: 2.8842459
• Molar Refractivity: 105.0538 cm^3
• Polarizability: 38.932312 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -5.75
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4