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

• ChemBase ID: 625717
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1onc(c1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H23N5O3/c1-3-13-9-15(27-22-13)10-20-18(26)12-4-5-17-16(8-12)21-19(23(17)2)24-7-6-14(25)11-24/h4-5,8-9,14,25H,3,6-7,10-11H2,1-2H3,(H,20,26)/t14-/m0/s1
• InChIKey: QSNASEIRYCFFTM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2891059
• LogD (pH = 7.4): 1.4463508
• Log P: 1.4488158
• Molar Refractivity: 101.7516 cm^3
• Polarizability: 38.666718 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.45
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5