N-[3-(1H-indol-1-yl)propyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 588557
• Molecular Formular: C21H29N7O2
• Molecular Mass: 411.50066
• Monoisotopic Mass: 411.2382732
• SMILES: c1(n(nnn1)CCCC(=O)NCCCn1ccc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCCn1ccc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H29N7O2/c29-21(22-9-4-10-27-12-8-18-5-1-2-6-19(18)27)7-3-11-28-20(23-24-25-28)17-26-13-15-30-16-14-26/h1-2,5-6,8,12H,3-4,7,9-11,13-17H2,(H,22,29)
• InChIKey: BKFKJAAZTLPEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6309595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7050253
• LogD (pH = 7.4): 0.75264174
• Log P: 0.75328386
• Molar Refractivity: 127.6743 cm^3
• Polarizability: 44.982487 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.62
• LOG S: -3.2
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 10