N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase ID: 643383
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O3/c1-20-7-2-8-21(10-9-20)13-19(23)22(16-4-5-16)12-15-3-6-17-18(11-15)25-14-24-17/h3,6,11,16H,2,4-5,7-10,12-14H2,1H3
• InChIKey: YHRJIVZFCXODLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9905881
• LogD (pH = 7.4): -0.24989212
• Log P: 1.0289128
• Molar Refractivity: 96.1945 cm^3
• Polarizability: 37.693527 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.72
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5