3-(1,3-benzothiazol-6-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 398266
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: C(=O)(Nc1cc2scnc2cc1)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O2S/c25-19(23-14-4-5-16-18(11-14)27-13-22-16)21-12-17(15-3-1-2-6-20-15)24-7-9-26-10-8-24/h1-6,11,13,17H,7-10,12H2,(H2,21,23,25)
• InChIKey: KIFRGXIXVSSKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-6-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-6-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7488697
• LogD (pH = 7.4): 1.8403832
• Log P: 1.8416857
• Molar Refractivity: 104.3375 cm^3
• Polarizability: 41.027397 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -1.34
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5