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

• ChemBase ID: 553856
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: c1(n(nnn1)CCCC(=O)NCC1OCCOC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1COCCO1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O3/c27-20(21-12-18-15-28-10-11-29-18)6-3-8-26-19(22-23-24-26)14-25-9-7-16-4-1-2-5-17(16)13-25/h1-2,4-5,18H,3,6-15H2,(H,21,27)
• InChIKey: VHKMHTCFJXZQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187882
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1078448
• LogD (pH = 7.4): 0.21642819
• Log P: 0.34631836
• Molar Refractivity: 121.3726 cm^3
• Polarizability: 41.547096 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: 0.69
• LOG S: -2.05
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8