3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 222579
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-26-16-9-5-4-8-14(16)20-17(23)11-10-15-19(25)21-13-7-3-2-6-12(13)18(24)22-15/h2-9,15H,10-11H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: QAQVQSJVEMWJKG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164278489
• PubChem CID: 39378260

CALCULATED PROPERTIES

• Acid pKa: 11.902685
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1288455
• LogD (pH = 7.4): 2.1288328
• Log P: 2.1288457
• Molar Refractivity: 98.3618 cm^3
• Polarizability: 36.179142 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds