3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 445949
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC1CC=CCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CCC=CC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H31N5O3S/c29-23(25-9-13-27-12-8-24-18-27)20-14-21(26-17-19-6-2-1-3-7-19)16-22(15-20)32(30,31)28-10-4-5-11-28/h1-2,8,12,14-16,18-19,26H,3-7,9-11,13,17H2,(H,25,29)
• InChIKey: CQWQLRYTFDXLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(3-cyclohexen-1-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1053628
• LogD (pH = 7.4): 1.5714011
• Log P: 1.6388092
• Molar Refractivity: 128.5213 cm^3
• Polarizability: 48.242886 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.08
• LOG S: -6.19
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8