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

• ChemBase ID: 340384
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H22N4OS/c1-15-4-2-3-5-17(15)14-24-11-10-23(9-8-20(24)25)13-16-6-7-18-19(12-16)22-26-21-18/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: JMCZMESKIIEUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4941593
• LogD (pH = 7.4): 3.1291854
• Log P: 3.4800467
• Molar Refractivity: 105.1675 cm^3
• Polarizability: 41.045544 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: 3.75
• LOG S: -0.06
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4