1-(dimethylamino)-2-[4-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase ID: 344777
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: c12cc(C(CN(C)C)(O)C)ccc1OCCN(C2)CC=C(C)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)CC=C(C)C)(O)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)8-9-21-10-11-23-18-7-6-17(12-16(18)13-21)19(3,22)14-20(4)5/h6-8,12,22H,9-11,13-14H2,1-5H3
• InChIKey: RBCSAEBDYOYQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.369923
• LogD (pH = 7.4): 0.8659395
• Log P: 2.538331
• Molar Refractivity: 97.3565 cm^3
• Polarizability: 37.654152 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -2.04
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4