N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide

• ChemBase ID: 480727
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H25N3O/c1-21-12-5-3-4-9-18(21)19(23)22(2)14-16-8-6-7-15-13-20-11-10-17(15)16/h6-8,10-11,13,18H,3-5,9,12,14H2,1-2H3
• InChIKey: SOOVCTRAFNZXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide
• IUPAC Traditional name: N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide
• Synonyms: N-(5-isoquinolinylmethyl)-N,1-dimethyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.65737617
• LogD (pH = 7.4): 1.1988678
• Log P: 2.3117309
• Molar Refractivity: 93.0825 cm^3
• Polarizability: 37.401646 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3