methyl 5-{[(1-carbamoylcycloheptyl)carbamoyl]amino}-2-chlorobenzoate

• ChemBase ID: 598531
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)NC2(C(=O)N)CCCCCC2)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C17H22ClN3O4/c1-25-14(22)12-10-11(6-7-13(12)18)20-16(24)21-17(15(19)23)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H2,19,23)(H2,20,21,24)
• InChIKey: XAESEDVUXKBWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1-carbamoylcycloheptyl)carbamoyl]amino}-2-chlorobenzoate
• IUPAC Traditional name: methyl 5-{[(1-carbamoylcycloheptyl)carbamoyl]amino}-2-chlorobenzoate
• Synonyms: methyl 5-[({[1-(aminocarbonyl)cycloheptyl]amino}carbonyl)amino]-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092453
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8516355
• LogD (pH = 7.4): 2.8516345
• Log P: 2.8516355
• Molar Refractivity: 94.8863 cm^3
• Polarizability: 36.117264 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -4.33
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5