N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 536036
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1[nH]c2c(c1C)cc(cc2)Cl)C(C)C
• InChI: InChI=1S/C19H25ClN2O2/c1-10(2)17-8-14(21-12(4)23)9-18(24-17)19-11(3)15-7-13(20)5-6-16(15)22-19/h5-7,10,14,17-18,22H,8-9H2,1-4H3,(H,21,23)/t14-,17-,18+/m1/s1
• InChIKey: PYWMEOGSAOVNAV-OLMNPRSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3791134
• LogD (pH = 7.4): 3.3791134
• Log P: 3.3791134
• Molar Refractivity: 96.3453 cm^3
• Polarizability: 38.738274 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -4.2
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3