1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 849902
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: N1(CC(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C27H29N3O4S/c31-27(30-10-8-28(9-11-30)14-20-5-6-24-25(13-20)33-19-32-24)17-29-15-21-3-1-2-4-23(21)34-26(16-29)22-7-12-35-18-22/h1-7,12-13,18,26H,8-11,14-17,19H2
• InChIKey: AHEZLAJRFIKCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5589683
• LogD (pH = 7.4): 3.347717
• Log P: 3.4633474
• Molar Refractivity: 134.6133 cm^3
• Polarizability: 52.520237 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.81
• LOG S: -2.56
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5