1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase ID: 732004
• Molecular Formular: C25H30ClNO4
• Molecular Mass: 443.963
• Monoisotopic Mass: 443.18633613
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)C(C)C
• InChI: InChI=1S/C25H30ClNO4/c1-17(2)25(28)27-9-11-30-24-20(15-27)12-19(18-6-5-7-21(26)13-18)14-23(24)31-16-22-8-3-4-10-29-22/h5-7,12-14,17,22H,3-4,8-11,15-16H2,1-2H3
• InChIKey: SGILNXKDWWCMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• Synonyms: 7-(3-chlorophenyl)-4-isobutyryl-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.012619
• LogD (pH = 7.4): 5.0126195
• Log P: 5.0126195
• Molar Refractivity: 121.8274 cm^3
• Polarizability: 48.863014 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -5.79
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4