7-chloro-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 374067
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c12CN(Cc3ncsc3)CCOc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1cscn1
• InChI: InChI=1S/C13H13ClN2OS/c14-11-1-2-13-10(5-11)6-16(3-4-17-13)7-12-8-18-9-15-12/h1-2,5,8-9H,3-4,6-7H2
• InChIKey: VGVCAKCBPXLOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4974096
• LogD (pH = 7.4): 2.651857
• Log P: 2.654229
• Molar Refractivity: 73.1985 cm^3
• Polarizability: 28.410398 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -1.99
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2