5-chloro-3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 496192
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20ClN3O3/c1-10-5-14(26-23-10)6-12-8-25-9-17(12)22-19(24)18-11(2)15-7-13(20)3-4-16(15)21-18/h3-5,7,12,17,21H,6,8-9H2,1-2H3,(H,22,24)/t12-,17+/m1/s1
• InChIKey: NXFHZGJWKPMZLN-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4027176
• LogD (pH = 7.4): 2.4027228
• Log P: 2.402723
• Molar Refractivity: 99.6306 cm^3
• Polarizability: 38.52861 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -4.7
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 4