1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 778477
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O2/c21-16-5-7-17(8-6-16)25-13-18(23-24-25)20(26)22-12-14-9-10-27-19-4-2-1-3-15(19)11-14/h1-4,13-14,16-17H,5-12,21H2,(H,22,26)/t14?,16-,17+
• InChIKey: OOTHLGQHXHLOIY-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0503272
• LogD (pH = 7.4): -0.7621178
• Log P: 1.8065196
• Molar Refractivity: 114.4345 cm^3
• Polarizability: 39.627216 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.12
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4