2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase ID: 447775
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: c1(n(c(cn1)CN1C(c2c(OC)cccc2)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C20H29N3O4S/c1-4-28(24,25)20-21-14-16(23(20)12-13-26-2)15-22-11-7-9-18(22)17-8-5-6-10-19(17)27-3/h5-6,8,10,14,18H,4,7,9,11-13,15H2,1-3H3
• InChIKey: CVVDRWFFGRYJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}imidazole
• Synonyms: 2-(ethylsulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -0.84
• Polar Surface Area: 73.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7118216
• LogD (pH = 7.4): 1.9546278
• Log P: 1.9587964
• Molar Refractivity: 109.8027 cm^3
• Polarizability: 43.245583 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9