N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 331321
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CCOC)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)CC
• InChI: InChI=1S/C18H26N4O3/c1-4-21(9-10-25-3)17(24)13-5-6-16-15(11-13)19-18(20(16)2)22-8-7-14(23)12-22/h5-6,11,14,23H,4,7-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: OEZTVXBSPCCDJX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-ethyl-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-(2-methoxyethyl)-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98561925
• LogD (pH = 7.4): 1.1390069
• Log P: 1.1413987
• Molar Refractivity: 97.2899 cm^3
• Polarizability: 37.532444 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.88
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6