N-({1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 396096
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NCC1CN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(C1)CNC(=O)c1ccc2c(c1)OCCO2)\C
• InChI: InChI=1S/C19H26N2O3/c1-3-14(2)12-21-7-6-15(13-21)11-20-19(22)16-4-5-17-18(10-16)24-9-8-23-17/h3-5,10,15H,6-9,11-13H2,1-2H3,(H,20,22)/b14-3+
• InChIKey: FIWNMCGMKLJPCQ-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-({1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2646755
• LogD (pH = 7.4): 0.2503043
• Log P: 2.0063357
• Molar Refractivity: 95.678 cm^3
• Polarizability: 36.438362 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.93
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5