N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 771545
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc2c(OCO2)cc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N6O3/c30-23(24-13-17-7-8-20-21(12-17)32-16-31-20)6-3-10-29-22(25-26-27-29)15-28-11-9-18-4-1-2-5-19(18)14-28/h1-2,4-5,7-8,12H,3,6,9-11,13-16H2,(H,24,30)
• InChIKey: IAYPSFKBIOAOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850048
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.44557068
• LogD (pH = 7.4): 1.7698437
• Log P: 1.8997338
• Molar Refractivity: 131.9639 cm^3
• Polarizability: 45.55843 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.28
• LOG S: -3.22
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8