2-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 316887
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C17H15ClN4O3/c18-13-3-4-15-12(8-13)9-20(6-7-25-15)16(23)10-22-17(24)14-2-1-5-21(14)11-19-22/h1-5,8,11H,6-7,9-10H2
• InChIKey: SZZDUVAJOXNOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542523
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0471618
• LogD (pH = 7.4): 1.0473042
• Log P: 1.0473061
• Molar Refractivity: 91.8137 cm^3
• Polarizability: 34.615986 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.11
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 2