N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide

• ChemBase ID: 312829
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: c12c(C(CCCN1C(=O)c1ccc(cc1)NC(=O)c1c(cccc1)C)N(C)C)cccc2
• Canonical SMILES: O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
• InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide
• IUPAC Traditional name: mozavaptan
• Synonyms: Mozavaptan

Database IDs

• CAS Number: 137975-06-5

CALCULATED PROPERTIES

• Acid pKa: 13.826343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8710558
• LogD (pH = 7.4): 3.5553997
• Log P: 4.9414644
• Molar Refractivity: 131.036 cm^3
• Polarizability: 49.17066 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base