7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 577852
• Molecular Formular: C28H30ClNO4S
• Molecular Mass: 512.0601
• Monoisotopic Mass: 511.15840713
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H30ClNO4S/c1-28(2)15-21(6-9-34-28)27(31)30-8-10-32-26-23(16-30)12-22(20-4-3-5-24(29)13-20)14-25(26)33-17-19-7-11-35-18-19/h3-5,7,11-14,18,21H,6,8-10,15-17H2,1-2H3
• InChIKey: XHYPVBAYKIKTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5290112
• LogD (pH = 7.4): 5.529012
• Log P: 5.529012
• Molar Refractivity: 139.2964 cm^3
• Polarizability: 55.262135 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: 5.35
• LOG S: -7.3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5