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

• ChemBase编号: 461498
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1oc3c(c1)cccc3)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2)NC(=O)C)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)12-19(23-16(3)28)22-25-24-21-8-9-26(10-11-27(21)22)14-18-13-17-6-4-5-7-20(17)29-18/h4-7,13,15,19H,8-12,14H2,1-3H3,(H,23,28)
• InChIKey: BVKVWGBPPNKGMS-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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.04385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7307928
• LogD (pH = 7.4): 1.0419484
• Log P: 1.8423047
• 摩尔折射率: 113.4687 cm^3
• 极化性: 44.173866 Å^3
• 极化表面积: 76.19 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: 1.73
• LOG S: -4.05
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5