2-tert-butyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrimidin-4-ol

• ChemBase ID: 335778
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-18(2,3)17-20-9-13(15(23)21-17)16(24)22-6-7-25-14-5-4-12(19)8-11(14)10-22/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,21,23)
• InChIKey: PIXFJQWOPJQKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-tert-butyl-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.8758955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.496455
• LogD (pH = 7.4): 4.4963174
• Log P: 4.4964585
• Molar Refractivity: 96.1269 cm^3
• Polarizability: 36.24961 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.61
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2