1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 505839
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(C(=O)NCC)CN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)CC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-17(22)12-5-6-20(10-12)11-16(21)19-13-7-14(23-2)9-15(8-13)24-3/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: KLNPASRHQPRJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-{2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl}-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.830047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3870085
• LogD (pH = 7.4): 0.120303206
• Log P: 0.345103
• Molar Refractivity: 92.3708 cm^3
• Polarizability: 35.16781 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.69
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7