N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 448002
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cc3c(non3)cc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5O2/c1-23(11-12-6-7-16-17(10-12)22-25-21-16)18(24)9-8-15-13-4-2-3-5-14(13)19-20-15/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: RYSCQMGQJHJKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1647217
• LogD (pH = 7.4): 2.1649134
• Log P: 2.1649158
• Molar Refractivity: 95.0489 cm^3
• Polarizability: 36.268375 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -3.82
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5