2-(2-methoxyethyl)-6-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-benzoxazole

• ChemBase ID: 356670
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc3oc(nc3cc1)CCOC)C2C(C)C
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N3O3/c1-15(2)24-23-18(17-6-4-5-7-19(17)27-23)10-12-28(24)25(29)16-8-9-20-21(14-16)31-22(26-20)11-13-30-3/h4-9,14-15,24,27H,10-13H2,1-3H3
• InChIKey: BDENZZSKHMMAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 6-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole
• Synonyms: 1-isopropyl-2-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.891006
• LogD (pH = 7.4): 3.8910086
• Log P: 3.8910089
• Molar Refractivity: 119.489 cm^3
• Polarizability: 47.928055 Å^3
• Polar Surface Area: 71.36 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: 3.62
• LOG S: -5.67
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3