1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase ID: 472424
• Molecular Formular: C24H34N2O5
• Molecular Mass: 430.53716
• Monoisotopic Mass: 430.2467722
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(CN(C)C)(O)C)cc(c1OC)OC
• InChI: InChI=1S/C24H34N2O5/c1-24(27,16-25(2)3)19-7-8-20-18(13-19)15-26(9-10-31-20)14-17-11-21(28-4)23(30-6)22(12-17)29-5/h7-8,11-13,27H,9-10,14-16H2,1-6H3
• InChIKey: CPCFMNKKQAKTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-[4-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.746007
• LogD (pH = 7.4): 0.9651996
• Log P: 2.4285443
• Molar Refractivity: 122.2405 cm^3
• Polarizability: 47.657852 Å^3
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.46
• LOG S: -2.31
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 4