N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide

• ChemBase ID: 829437
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCOc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-19(2)18(22)21-10-8-20(9-11-21)14-15-7-12-23-17-6-4-3-5-16(17)13-15/h3-6,15H,7-14H2,1-2H3
• InChIKey: KDHPHTDQTOVLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide
• Synonyms: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63043505
• LogD (pH = 7.4): 1.080294
• Log P: 1.5694617
• Molar Refractivity: 91.9513 cm^3
• Polarizability: 35.438988 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.95
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2