N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 398828
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1c(nnn1C)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H20N6O3/c1-11-7-15(27-22-11)8-14-9-26-10-16(14)19-18(25)13-5-3-12(4-6-13)17-20-23-24(2)21-17/h3-7,14,16H,8-10H2,1-2H3,(H,19,25)/t14-,16+/m1/s1
• InChIKey: AIJFPSBNHXCVQB-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4951636
• LogD (pH = 7.4): 1.4951689
• Log P: 1.495169
• Molar Refractivity: 121.3988 cm^3
• Polarizability: 36.829163 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.68
• LOG S: -2.47
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 5