1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 491907
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)Cc2ccccc2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C27H29N3O3S/c31-26-17-30(27(32)24-19-34-25-12-5-4-11-23(24)25)16-22(33-18-21-10-6-7-13-28-21)15-29(26)14-20-8-2-1-3-9-20/h1-3,6-10,13,19,22H,4-5,11-12,14-18H2
• InChIKey: WKDUITJBCCMKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(2-pyridinylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.38859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.90064
• LogD (pH = 7.4): 3.9086754
• Log P: 3.908779
• Molar Refractivity: 132.4469 cm^3
• Polarizability: 50.65087 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -4.84
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6