N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 856353
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: [C@@H]1(NC(=O)c2cc3c(OCCO3)cc2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H18N2O3/c19-17-13-4-2-1-3-11(13)9-14(17)20-18(21)12-5-6-15-16(10-12)23-8-7-22-15/h1-6,10,14,17H,7-9,19H2,(H,20,21)/t14-,17-/m0/s1
• InChIKey: TUDHXMXROUCFJN-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1690668
• LogD (pH = 7.4): 0.31358433
• Log P: 1.6476066
• Molar Refractivity: 86.2029 cm^3
• Polarizability: 33.37799 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.8
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2