N-{1-[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

• ChemBase编号: 515187
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(n2c(nn1)CCN(Cc1oc3c(c1)cccc3)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2)NS(=O)(=O)C)C
• InChI: InChI=1S/C20H27N5O3S/c1-14(2)19(23-29(3,26)27)20-22-21-18-8-9-24(10-11-25(18)20)13-16-12-15-6-4-5-7-17(15)28-16/h4-7,12,14,19,23H,8-11,13H2,1-3H3
• InChIKey: RAAMJKHKZPZUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• IUPAC传统名: N-{1-[7-(1-benzofuran-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• 别名: N-{1-[7-(1-benzofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 1.06
• LOG S: -3.56
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 112.3917 cm^3
• 极化性: 44.599415 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.898807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.60123
• LogD (pH = 7.4): 0.17012705
• Log P: 0.86962885