N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 728664
• Molecular Formular: C21H30N6O4
• Molecular Mass: 430.5007
• Monoisotopic Mass: 430.23285347
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O4/c1-16(17-5-6-18-19(14-17)31-13-12-30-18)25(2)21(28)4-3-7-27-20(22-23-24-27)15-26-8-10-29-11-9-26/h5-6,14,16H,3-4,7-13,15H2,1-2H3
• InChIKey: CKWVTHGNIUQLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.3987634
• LogD (pH = 7.4): 0.44637978
• Log P: 0.4470219
• Molar Refractivity: 127.6222 cm^3
• Polarizability: 44.147755 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.94
• LOG S: -0.5
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8