3-(2-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase ID: 793565
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N(CC1CC1)CC1OCCC1)Nc1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: CN(C(=O)CCc1ccccc1NC(=O)N(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(2)20(25)12-11-17-6-3-4-8-19(17)22-21(26)24(14-16-9-10-16)15-18-7-5-13-27-18/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3,(H,22,26)
• InChIKey: AGVGMZNABTYILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-(2-{[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• Synonyms: 3-[2-({[(cyclopropylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2466555
• LogD (pH = 7.4): 2.2466547
• Log P: 2.2466555
• Molar Refractivity: 107.112 cm^3
• Polarizability: 40.7297 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.9
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8