7-(3-chlorophenyl)-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 693448
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CNCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CNCC1
• InChI: InChI=1S/C20H23ClN2O2/c21-18-3-1-2-15(9-18)16-8-17-13-23(12-14-4-5-22-11-14)6-7-25-20(17)19(24)10-16/h1-3,8-10,14,22,24H,4-7,11-13H2
• InChIKey: RUJUFUTWXSIMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(pyrrolidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2214688
• LogD (pH = 7.4): 0.20815516
• Log P: 2.0508099
• Molar Refractivity: 101.2914 cm^3
• Polarizability: 40.749413 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.23
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3