1-benzyl-6-(cyclopropylmethoxy)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one

• ChemBase ID: 337592
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C23H29N3O3S/c1-16(2)22-24-20(15-30-22)23(28)26-12-19(29-14-18-8-9-18)11-25(21(27)13-26)10-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3
• InChIKey: DXZDYBKBKVOGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(cyclopropylmethoxy)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(cyclopropylmethoxy)-4-(2-isopropyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(cyclopropylmethoxy)-4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386524
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1471763
• LogD (pH = 7.4): 3.147178
• Log P: 3.147178
• Molar Refractivity: 116.4078 cm^3
• Polarizability: 44.86905 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.41
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6