8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 510703
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O3/c1-23(11-17-15-7-3-4-8-16(15)21-22-17)20(24)14-10-13-6-5-9-18(25-2)19(13)26-12-14/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: YUZCJWIZGPIORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4877868
• LogD (pH = 7.4): 2.4878974
• Log P: 2.4878988
• Molar Refractivity: 99.888 cm^3
• Polarizability: 37.94048 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.03
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4