4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 664271
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(N2Cc3c(OCC2)cccc3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CCOc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c1-2-25-14-19-22-17-8-10-21-9-7-16(17)20(23-19)24-11-12-26-18-6-4-3-5-15(18)13-24/h3-6,21H,2,7-14H2,1H3
• InChIKey: HBPZROQYRRAGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5106182
• LogD (pH = 7.4): 0.69412476
• Log P: 2.7657506
• Molar Refractivity: 103.1324 cm^3
• Polarizability: 38.957546 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4