methyl (2S)-1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 399682
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: N1(C(=O)c2cc3nc(n(c3c(NC(=O)c3c(OC)cccc3)c2)C)CC)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC
• InChI: InChI=1S/C25H28N4O5/c1-5-21-26-17-13-15(24(31)29-12-8-10-19(29)25(32)34-4)14-18(22(17)28(21)2)27-23(30)16-9-6-7-11-20(16)33-3/h6-7,9,11,13-14,19H,5,8,10,12H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: UOCPMQBCIPZNGZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.418508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5761192
• LogD (pH = 7.4): 2.7772615
• Log P: 2.7806177
• Molar Refractivity: 127.9413 cm^3
• Polarizability: 49.0732 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.18
• LOG S: -5.95
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4