N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 675776
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C28H33N3O5/c1-30(2)28-21(13-20-14-25-26(36-18-35-25)15-23(20)29-28)16-31(17-22-8-6-12-34-22)27(32)11-10-19-7-4-5-9-24(19)33-3/h4-5,7,9,13-15,22H,6,8,10-12,16-18H2,1-3H3
• InChIKey: BPZXSWKZKVKECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.6002412
• LogD (pH = 7.4): 4.1498437
• Log P: 4.1647525
• Molar Refractivity: 137.343 cm^3
• Polarizability: 54.070946 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.03
• LOG S: -4.92
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 7