3-({[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl}amino)-N,N,2-trimethylbenzamide

• ChemBase ID: 454588
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(c1c(c(NC(=O)N[C@H]([C@H](c2ccccc2)O)CO)ccc1)C)N(C)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)Nc1cccc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-15(19(26)23(2)3)10-7-11-16(13)21-20(27)22-17(12-24)18(25)14-8-5-4-6-9-14/h4-11,17-18,24-25H,12H2,1-3H3,(H2,21,22,27)/t17-,18-/m0/s1
• InChIKey: WVTXNXRGGVNJBF-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• IUPAC Traditional name: 3-({[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• Synonyms: 3-[({[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]amino}carbonyl)amino]-N,N,2-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229678
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3763036
• LogD (pH = 7.4): 1.3763032
• Log P: 1.3763038
• Molar Refractivity: 104.945 cm^3
• Polarizability: 39.152287 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.61
• LOG S: -3.28
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6