(3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 748395
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(noc1CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1ncccc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(12-17-22-18(23-26-17)15-8-4-5-9-20-15)19(25)16-10-13-6-2-3-7-14(13)11-21-16/h2-9,16,21H,10-12H2,1H3/t16-/m1/s1
• InChIKey: KYZFBAZJJHFQLX-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23003885
• LogD (pH = 7.4): 1.5088384
• Log P: 2.1286135
• Molar Refractivity: 107.499 cm^3
• Polarizability: 37.47427 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.72
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4