(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase ID: 627432
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12c(OCCCO2)ccc(c1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H21NO3/c1-2-8-19(14-16-5-3-9-20-16)13-15-6-7-17-18(12-15)22-11-4-10-21-17/h2-3,5-7,9,12H,1,4,8,10-11,13-14H2
• InChIKey: GAQLEHZBTMJULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)prop-2-en-1-ylamine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-furylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1359811
• LogD (pH = 7.4): 2.7165732
• Log P: 3.0037045
• Molar Refractivity: 86.5897 cm^3
• Polarizability: 33.421417 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -3.6
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 6