1-(dimethylamino)-2-{4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase ID: 384273
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: c12cc(C(CN(C)C)(O)C)ccc1OCCN(C2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C/C=C/c1ccc(cc1)N(C)C)(O)C)C
• InChI: InChI=1S/C25H35N3O2/c1-25(29,19-26(2)3)22-10-13-24-21(17-22)18-28(15-16-30-24)14-6-7-20-8-11-23(12-9-20)27(4)5/h6-13,17,29H,14-16,18-19H2,1-5H3/b7-6+
• InChIKey: BWEUCDDRTFVCGH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-(4-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2512418
• LogD (pH = 7.4): 1.9867594
• Log P: 3.6195176
• Molar Refractivity: 127.5981 cm^3
• Polarizability: 48.477093 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -3.8
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5