N-(1-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase ID: 422339
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)C(NC(=O)C)CC(C)C)OC
• InChI: InChI=1S/C22H33N5O3/c1-15(2)13-18(23-16(3)28)22-25-24-21-9-10-26(11-12-27(21)22)14-17-19(29-4)7-6-8-20(17)30-5/h6-8,15,18H,9-14H2,1-5H3,(H,23,28)
• InChIKey: USQJKULFZGZJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC Traditional name: N-(1-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• Synonyms: N-{1-[7-(2,6-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32518408
• LogD (pH = 7.4): 1.2054652
• Log P: 1.4478377
• Molar Refractivity: 117.6765 cm^3
• Polarizability: 44.844257 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.17
• LOG S: -2.91
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5