3-[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]-N,N,2-trimethylbenzamide

• ChemBase ID: 819263
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C(=O)(c1c(c(NC(=O)NCC2CN(CC2)CCCOC)ccc1)C)N(C)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-17(19(25)23(2)3)7-5-8-18(15)22-20(26)21-13-16-9-11-24(14-16)10-6-12-27-4/h5,7-8,16H,6,9-14H2,1-4H3,(H2,21,22,26)
• InChIKey: GAJOSPMZADDHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]-N,N,2-trimethylbenzamide
• IUPAC Traditional name: 3-[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]-N,N,2-trimethylbenzamide
• Synonyms: 3-{[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}-N,N,2-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.435722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.360518
• LogD (pH = 7.4): -1.0332737
• Log P: 1.0098797
• Molar Refractivity: 109.8856 cm^3
• Polarizability: 40.85444 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.62
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8