methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase ID: 632330
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1ccc(cc1C)C(=O)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-20-9-5-6-14(20)11-18-17(22)19-15-8-7-13(10-12(15)2)16(21)23-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H2,18,19,22)
• InChIKey: ZGDZHTSMRWDAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate
• IUPAC Traditional name: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate
• Synonyms: methyl 4-[({[(1-ethylpyrrolidin-2-yl)methyl]amino}carbonyl)amino]-3-methylbenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61480373
• LogD (pH = 7.4): 1.0677818
• Log P: 2.459002
• Molar Refractivity: 91.5398 cm^3
• Polarizability: 34.381985 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.05
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6