1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 692058
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H19FN4OS/c20-16-3-1-2-14(10-16)13-24-9-8-23(7-6-19(24)25)12-15-4-5-17-18(11-15)22-26-21-17/h1-5,10-11H,6-9,12-13H2
• InChIKey: CDLYCUGXQSTKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(3-fluorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1894553
• LogD (pH = 7.4): 2.7951696
• Log P: 3.1093273
• Molar Refractivity: 100.3427 cm^3
• Polarizability: 38.932945 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -0.2
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4