N-cyclopropyl-8-methoxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 694612
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-18(14(2)23(3)22-13)11-24(17-8-9-17)21(25)16-10-15-6-5-7-19(26-4)20(15)27-12-16/h5-7,16-17H,8-12H2,1-4H3
• InChIKey: XLACZGCTEXZAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-8-methoxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-8-methoxy-N-[(trimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-cyclopropyl-8-methoxy-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -3.66
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.1081798
• LogD (pH = 7.4): 2.110225
• Log P: 2.1102512
• Molar Refractivity: 115.0649 cm^3
• Polarizability: 39.697155 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4