N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 568008
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19(15-9-12-28-18-8-4-1-5-14(18)13-15)22-10-11-24-21(27)17-7-3-2-6-16(17)20(26)23-24/h1-8,15H,9-13H2,(H,22,25)(H,23,26)
• InChIKey: YLRQQEAYNQCSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5515947
• LogD (pH = 7.4): 1.5515946
• Log P: 1.5515949
• Molar Refractivity: 103.5341 cm^3
• Polarizability: 38.93637 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.5
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4