4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 530196
• Molecular Formular: C30H33N5O2
• Molecular Mass: 495.61532
• Monoisotopic Mass: 495.26342532
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H33N5O2/c1-21-22(2)32-29-25(21)6-5-7-26(29)30(36)35-16-17-37-27-10-9-23(18-24(27)20-35)19-33-12-14-34(15-13-33)28-8-3-4-11-31-28/h3-11,18,32H,12-17,19-20H2,1-2H3
• InChIKey: JESXIOGUWZNMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.079752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5190718
• LogD (pH = 7.4): 4.2545342
• Log P: 4.5346813
• Molar Refractivity: 148.5619 cm^3
• Polarizability: 56.81451 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -6.78
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4