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

• ChemBase编号: 604136
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)COc3ccccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C24H27N5O3S/c30-23(15-32-17-6-2-1-3-7-17)25-14-22-27-26-21-10-11-28(12-13-29(21)22)24(31)19-16-33-20-9-5-4-8-18(19)20/h1-3,6-7,16H,4-5,8-15H2,(H,25,30)
• InChIKey: RJSIQNHSSDMSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{[7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: 2-phenoxy-N-{[7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: 2-phenoxy-N-{[7-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.278348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1788845
• LogD (pH = 7.4): 2.1789348
• Log P: 2.1789405
• 摩尔折射率: 127.3999 cm^3
• 极化性: 47.518085 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6