3-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 516929
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCCC1)NCc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c23-18(21-14-15-4-2-7-20-13-15)16-5-1-6-17(12-16)26(24,25)22-10-3-8-19-9-11-22/h1-2,4-7,12-13,19H,3,8-11,14H2,(H,21,23)
• InChIKey: ARXPUVZTQQHLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4011714
• LogD (pH = 7.4): -0.5956332
• Log P: 0.13177715
• Molar Refractivity: 100.0609 cm^3
• Polarizability: 38.990906 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -1.55
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4