N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 317890
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)Cc1ccncc1)CC1OCCNC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)Cc1ccncc1)CC1CNCCO1
• InChI: InChI=1S/C20H23N3O4/c24-20(10-17-11-22-7-8-25-17)23(12-15-3-5-21-6-4-15)13-16-1-2-18-19(9-16)27-14-26-18/h1-6,9,17,22H,7-8,10-14H2
• InChIKey: WXFMZVQETAKKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0179958
• LogD (pH = 7.4): -0.22118552
• Log P: 0.858301
• Molar Refractivity: 98.6729 cm^3
• Polarizability: 38.92567 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -1.93
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6