7-chloro-4-[(1R,5S,6S)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 773848
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cocc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccoc1
• InChI: InChI=1S/C20H21ClN2O3/c21-15-1-2-18-14(7-15)9-23(4-6-26-18)20(24)19-16-10-22(11-17(16)19)8-13-3-5-25-12-13/h1-3,5,7,12,16-17,19H,4,6,8-11H2/t16-,17+,19+
• InChIKey: QVFKRTCTZPQVGX-DZFIZOCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[(1R,5S,6S)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[(1R,5S,6S)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[(1R*,5S*,6r)-3-(3-furylmethyl)-3-azabicyclo[3.1.0]hex-6-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5707311
• LogD (pH = 7.4): 1.2011579
• Log P: 2.1448123
• Molar Refractivity: 98.9622 cm^3
• Polarizability: 38.30594 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.95
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3