5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide

• ChemBase ID: 658385
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N(CC2OCCC2)CC2CCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H31N3O4/c1-23(2)20(25)18-12-16(9-10-19(18)27-3)22-21(26)24(13-15-6-4-7-15)14-17-8-5-11-28-17/h9-10,12,15,17H,4-8,11,13-14H2,1-3H3,(H,22,26)
• InChIKey: RWYVSDCHZVBFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-{[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• Synonyms: 5-({[(cyclobutylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-2-methoxy-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1088188
• LogD (pH = 7.4): 2.1088188
• Log P: 2.108819
• Molar Refractivity: 109.5238 cm^3
• Polarizability: 41.211666 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -3.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7