N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 829643
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NCCc1c[nH]c3c1cccc3)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O3/c1-34-27-24(32-26(35)13-15-37-2)16-21(17-25(27)33-28(34)19-8-4-3-5-9-19)29(36)30-14-12-20-18-31-23-11-7-6-10-22(20)23/h3-11,16-18,31H,12-15H2,1-2H3,(H,30,36)(H,32,35)
• InChIKey: FDQBOFGWBNQKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.280092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9685316
• LogD (pH = 7.4): 3.994418
• Log P: 3.9947646
• Molar Refractivity: 155.4118 cm^3
• Polarizability: 57.28076 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.67
• LOG S: -7.64
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 8