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

• ChemBase编号: 351574
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n12c(nnc1CCN(Cc1oc3c(c1)cccc3)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H27N5O3/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: TWCXIVUXAPFOEO-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]ethyl}-3-methoxypropanamide
• 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]ethyl}-3-methoxypropanamide
• 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]ethyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.872751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9222208
• LogD (pH = 7.4): -0.1494703
• Log P: 0.6510858
• 摩尔折射率: 110.9479 cm^3
• 极化性: 43.02746 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -3.04
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6