6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 500303
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: N1(C(=O)c2sccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cccs1
• InChI: InChI=1S/C22H26N2O4S/c1-27-18-5-2-4-17(10-18)11-23-12-19(28-15-16-7-8-16)13-24(14-21(23)25)22(26)20-6-3-9-29-20/h2-6,9-10,16,19H,7-8,11-15H2,1H3
• InChIKey: NEROMCYNKAQWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(2-thienylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.387535
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4911582
• LogD (pH = 7.4): 2.4911582
• Log P: 2.4911582
• Molar Refractivity: 111.2824 cm^3
• Polarizability: 42.833485 Å^3
• Polar Surface Area: 59.08 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: 3.79
• LOG S: -3.34
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6