(2E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]prop-2-enamide

• ChemBase ID: 633038
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: n1c(sc2c1cccc2)/C=C/C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)/C=C/c2nc3c(s2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H27N3O3S/c1-3-18-16-27(15-17-14-19(29-2)8-9-21(17)30-18)13-12-25-23(28)10-11-24-26-20-6-4-5-7-22(20)31-24/h4-11,14,18H,3,12-13,15-16H2,1-2H3,(H,25,28)/b11-10+
• InChIKey: ZQHRMISFEYQSCR-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]prop-2-enamide
• Synonyms: (2E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4392765
• LogD (pH = 7.4): 3.9121742
• Log P: 4.113749
• Molar Refractivity: 122.7835 cm^3
• Polarizability: 48.661194 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -5.03
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5