N-(1,4-dioxan-2-ylmethyl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 527158
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCC1COCCO1
• InChI: InChI=1S/C22H25NO3/c24-22(23-14-18-15-25-11-12-26-18)13-21-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)21/h1-8,18,21H,9-15H2,(H,23,24)
• InChIKey: IWHKBXXQFLCDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-(1,4-dioxan-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.754042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2505271
• LogD (pH = 7.4): 3.2505274
• Log P: 3.2505274
• Molar Refractivity: 101.3975 cm^3
• Polarizability: 39.31354 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.54
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4